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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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/qt45-98039e7f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/qt45-98039e7f/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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -415.053105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.053105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.177678 (E_RNA) where: Base-Base interactions energy: -289.884 where: short stacking energy: -120.692 Base-Backbone interact. energy: -0.187 local terms energy: -130.106791 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -26.821 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -363.971006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.971006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.429618 (E_RNA) where: Base-Base interactions energy: -242.894 where: short stacking energy: -99.214 Base-Backbone interact. energy: -1.268 local terms energy: -129.267222 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 9.459 (S_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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -451.836285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.836285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.992572 (E_RNA) where: Base-Base interactions energy: -327.222 where: short stacking energy: -142.069 Base-Backbone interact. energy: -2.163 local terms energy: -126.606840 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -29.954 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: 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -379.930035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.930035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.293568 (E_RNA) where: Base-Base interactions energy: -265.244 where: short stacking energy: -91.275 Base-Backbone interact. energy: -0.140 local terms energy: -123.909357 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -488.912094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.912094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.122344 (E_RNA) where: Base-Base interactions energy: -346.273 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.841 local terms energy: -145.007595 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 3.210 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -374.018017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.018017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.168526 (E_RNA) where: Base-Base interactions energy: -264.403 where: short stacking energy: -124.161 Base-Backbone interact. energy: -0.774 local terms energy: -132.991721 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 24.151 (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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -406.744760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.744760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.021373 (E_RNA) where: Base-Base interactions energy: -290.155 where: short stacking energy: -125.922 Base-Backbone interact. energy: -0.049 local terms energy: -121.817525 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -29.224 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: 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -493.426384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.426384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.925965 (E_RNA) where: Base-Base interactions energy: -345.835 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.017 local terms energy: -150.073678 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -32.123 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -398.923270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.923270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.774102 (E_RNA) where: Base-Base interactions energy: -274.147 where: short stacking energy: -128.671 Base-Backbone interact. energy: -0.117 local terms energy: -142.509414 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 17.851 (S_DIST_RNA) chem. 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: -386.514430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.514430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.204558 (E_RNA) where: Base-Base interactions energy: -270.233 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.736 local terms energy: -127.236411 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 11.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -355.085442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.085442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.078197 (E_RNA) where: Base-Base interactions energy: -257.966 where: short stacking energy: -95.654 Base-Backbone interact. energy: 0.202 local terms energy: -101.313869 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -18.310 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -355.418967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.418967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.298635 (E_RNA) where: Base-Base interactions energy: -242.260 where: short stacking energy: -101.679 Base-Backbone interact. energy: 3.424 local terms energy: -122.462555 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -501.168255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.168255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.898530 (E_RNA) where: Base-Base interactions energy: -348.940 where: short stacking energy: -150.304 Base-Backbone interact. energy: -1.284 local terms energy: -154.674428 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -35.473 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -395.802425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.802425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.748112 (E_RNA) where: Base-Base interactions energy: -284.512 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.119 local terms energy: -134.116889 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 22.946 (S_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: -391.088828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.088828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.941761 (E_RNA) where: Base-Base interactions energy: -271.750 where: short stacking energy: -116.718 Base-Backbone interact. energy: -0.497 local terms energy: -128.694596 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 9.853 (S_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: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -361.897822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.897822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.320549 (E_RNA) where: Base-Base interactions energy: -256.386 where: short stacking energy: -100.645 Base-Backbone interact. energy: -0.673 local terms energy: -108.261489 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -366.123756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.123756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.455994 (E_RNA) where: Base-Base interactions energy: -255.198 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.520 local terms energy: -112.738114 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -23.140 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: 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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -325.590596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.444472 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.279 local terms energy: -85.395763 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 3.854 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -493.164446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.164446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.798084 (E_RNA) where: Base-Base interactions energy: -346.215 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.909 local terms energy: -148.674968 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 2.634 (S_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: -404.617634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.617634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.160476 (E_RNA) where: Base-Base interactions energy: -286.862 where: short stacking energy: -128.481 Base-Backbone interact. energy: 0.727 local terms energy: -140.025028 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 21.543 (S_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: -394.030368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.030368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.632910 (E_RNA) where: Base-Base interactions energy: -268.291 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.533 local terms energy: -129.808701 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -25.708 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: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -402.057693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.057693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.565369 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.398 local terms energy: -128.462201 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -27.665 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: 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -387.371039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.371039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324532 (E_RNA) where: Base-Base interactions energy: -258.445 where: short stacking energy: -98.360 Base-Backbone interact. energy: -0.588 local terms energy: -132.291629 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 3.953 (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: 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -377.832840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.832840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.691078 (E_RNA) where: Base-Base interactions energy: -271.504 where: short stacking energy: -106.806 Base-Backbone interact. energy: -0.231 local terms energy: -111.956157 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -24.145 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: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -502.127635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.127635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.407246 (E_RNA) where: Base-Base interactions energy: -348.699 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.110 local terms energy: -154.598181 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 1.280 (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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -480.004048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.004048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.274087 (E_RNA) where: Base-Base interactions energy: -323.525 where: short stacking energy: -137.477 Base-Backbone interact. energy: -1.528 local terms energy: -157.220993 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 2.270 (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: 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: -393.767525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.767525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.526188 (E_RNA) where: Base-Base interactions energy: -272.625 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.441 local terms energy: -140.459820 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 19.759 (S_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: 10 Temperature: 1.100000 Total energy: -422.563380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.563380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.094055 (E_RNA) where: Base-Base interactions energy: -295.346 where: short stacking energy: -136.595 Base-Backbone interact. energy: -0.099 local terms energy: -129.648734 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -33.631 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -375.730997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.730997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.181303 (E_RNA) where: Base-Base interactions energy: -269.108 where: short stacking energy: -122.665 Base-Backbone interact. energy: -0.159 local terms energy: -114.913657 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -27.001 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -368.574592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.574592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.554458 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -107.461 Base-Backbone interact. energy: 5.754 local terms energy: -119.140790 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -24.543 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: 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -431.071745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.071745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.311851 (E_RNA) where: Base-Base interactions energy: -305.456 where: short stacking energy: -129.266 Base-Backbone interact. energy: -0.485 local terms energy: -132.370327 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -36.939 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: 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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -517.760371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.760371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.555809 (E_RNA) where: Base-Base interactions energy: -360.760 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.846 local terms energy: -157.949269 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -473.693469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.693469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.056905 (E_RNA) where: Base-Base interactions energy: -324.809 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.956 local terms energy: -149.292198 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -39.947 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -470.476796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.476796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.650014 (E_RNA) where: Base-Base interactions energy: -333.858 where: short stacking energy: -141.420 Base-Backbone interact. energy: 0.261 local terms energy: -139.052724 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -28.515 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: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -418.794711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.794711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.954280 (E_RNA) where: Base-Base interactions energy: -282.899 where: short stacking energy: -123.298 Base-Backbone interact. energy: 1.569 local terms energy: -141.624793 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -355.237167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.237167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.413281 (E_RNA) where: Base-Base interactions energy: -255.718 where: short stacking energy: -109.947 Base-Backbone interact. energy: -1.718 local terms energy: -125.977329 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 28.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -390.765384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.765384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.494885 (E_RNA) where: Base-Base interactions energy: -261.444 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.278 local terms energy: -131.772663 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 2.730 (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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -354.830252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.830252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.900348 (E_RNA) where: Base-Base interactions energy: -254.611 where: short stacking energy: -93.867 Base-Backbone interact. energy: -1.284 local terms energy: -101.005383 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -9.895 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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -397.147688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.147688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.724229 (E_RNA) where: Base-Base interactions energy: -276.999 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.246 local terms energy: -121.479577 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -524.893375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.320362 (E_RNA) where: Base-Base interactions energy: -362.583 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.207 local terms energy: -164.531004 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 2.427 (S_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: 12 Temperature: 0.950000 Total energy: -479.175544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.175544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.672017 (E_RNA) where: Base-Base interactions energy: -328.591 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.903 local terms energy: -151.178208 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -455.421818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.421818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.014844 (E_RNA) where: Base-Base interactions energy: -306.242 where: short stacking energy: -129.853 Base-Backbone interact. energy: -0.726 local terms energy: -153.046260 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 4.593 (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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -446.438475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.438475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.062118 (E_RNA) where: Base-Base interactions energy: -316.159 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.002 local terms energy: -134.901379 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 4.624 (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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -409.603467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.603467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.046264 (E_RNA) where: Base-Base interactions energy: -281.873 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.085 local terms energy: -135.088443 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -315.567976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.567976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.752445 (E_RNA) where: Base-Base interactions energy: -218.050 where: short stacking energy: -91.788 Base-Backbone interact. energy: -0.389 local terms energy: -119.313880 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 22.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -400.524393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.524393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.292682 (E_RNA) where: Base-Base interactions energy: -280.623 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.791 local terms energy: -120.878620 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 1.768 (S_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: -361.521800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.521800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.349587 (E_RNA) where: Base-Base interactions energy: -265.534 where: short stacking energy: -94.358 Base-Backbone interact. energy: -1.308 local terms energy: -96.508100 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 1.828 (S_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: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -503.710877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.710877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.982908 (E_RNA) where: Base-Base interactions energy: -362.413 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.199 local terms energy: -143.371537 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -38.459 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: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -476.616671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.616671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.098466 (E_RNA) where: Base-Base interactions energy: -328.560 where: short stacking energy: -143.044 Base-Backbone interact. energy: -1.534 local terms energy: -149.004405 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -426.557480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.557480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.822578 (E_RNA) where: Base-Base interactions energy: -298.456 where: short stacking energy: -127.969 Base-Backbone interact. energy: -0.336 local terms energy: -134.030336 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -30.011 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -439.589436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.589436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.869787 (E_RNA) where: Base-Base interactions energy: -300.345 where: short stacking energy: -127.553 Base-Backbone interact. energy: -0.259 local terms energy: -141.265174 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -26.553 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -416.383352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.383352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.567030 (E_RNA) where: Base-Base interactions energy: -282.004 where: short stacking energy: -117.787 Base-Backbone interact. energy: -0.277 local terms energy: -140.285384 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -28.388 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -441.341842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.341842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.100129 (E_RNA) where: Base-Base interactions energy: -301.421 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.142 local terms energy: -142.537375 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -41.005 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: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -295.112115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.112115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.347509 (E_RNA) where: Base-Base interactions energy: -191.268 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.045 local terms energy: -127.034696 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 23.235 (S_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: 13 Temperature: 1.250000 Total energy: -355.375027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.375027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.261691 (E_RNA) where: Base-Base interactions energy: -244.086 where: short stacking energy: -97.643 Base-Backbone interact. energy: 0.342 local terms energy: -116.517749 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -18.960 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: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -344.236408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.236408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.844393 (E_RNA) where: Base-Base interactions energy: -242.654 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.377 local terms energy: -102.813178 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -512.544612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.544612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.002817 (E_RNA) where: Base-Base interactions energy: -365.527 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.737 local terms energy: -148.738281 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.552 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: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -486.923936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.923936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.274420 (E_RNA) where: Base-Base interactions energy: -332.830 where: short stacking energy: -136.336 Base-Backbone interact. energy: -1.279 local terms energy: -154.165481 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.350 (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: 14 Temperature: 1.000000 Total energy: -454.328820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.328820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.309522 (E_RNA) where: Base-Base interactions energy: -324.386 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.385 local terms energy: -132.538033 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -28.606 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: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -456.066120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.066120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.783677 (E_RNA) where: Base-Base interactions energy: -317.040 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.343 local terms energy: -142.400843 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 3.718 (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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -467.864237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.864237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.701504 (E_RNA) where: Base-Base interactions energy: -323.089 where: short stacking energy: -138.447 Base-Backbone interact. energy: 0.113 local terms energy: -147.725254 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 2.837 (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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -416.768038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.768038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.480461 (E_RNA) where: Base-Base interactions energy: -284.805 where: short stacking energy: -135.713 Base-Backbone interact. energy: 5.277 local terms energy: -141.953036 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -32.567 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -377.164752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.164752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.046546 (E_RNA) where: Base-Base interactions energy: -257.709 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.235 local terms energy: -121.102546 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 1.882 (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: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -360.773462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.773462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.019042 (E_RNA) where: Base-Base interactions energy: -244.379 where: short stacking energy: -103.983 Base-Backbone interact. energy: -0.400 local terms energy: -118.240400 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -23.954 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: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -378.069808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.069808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.175055 (E_RNA) where: Base-Base interactions energy: -273.166 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.606 local terms energy: -106.402965 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -529.734031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.734031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.152370 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.367 local terms energy: -152.969121 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -467.447408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.447408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.691486 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -139.180 Base-Backbone interact. energy: -0.480 local terms energy: -141.725017 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -27.061 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: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -468.154671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.154671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.335718 (E_RNA) where: Base-Base interactions energy: -316.213 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.641 local terms energy: -152.481081 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -487.492953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.492953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.466366 (E_RNA) where: Base-Base interactions energy: -345.006 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.602 local terms energy: -142.858895 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -432.207711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.207711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.690207 (E_RNA) where: Base-Base interactions energy: -299.759 where: short stacking energy: -131.082 Base-Backbone interact. energy: 1.808 local terms energy: -136.738434 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 2.482 (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: 15 Temperature: 1.150000 Total energy: -414.125188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.125188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.712671 (E_RNA) where: Base-Base interactions energy: -290.487 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.595 local terms energy: -127.629825 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -386.646170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.646170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.003829 (E_RNA) where: Base-Base interactions energy: -272.227 where: short stacking energy: -112.942 Base-Backbone interact. energy: -0.303 local terms energy: -118.473426 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 4.358 (S_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: 15 Temperature: 1.250000 Total energy: -364.815486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.815486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.746786 (E_RNA) where: Base-Base interactions energy: -258.532 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.209 local terms energy: -110.005380 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -389.436416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.436416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432700 (E_RNA) where: Base-Base interactions energy: -268.322 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.009 local terms energy: -123.101670 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 1.996 (S_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: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -530.106078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.106078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.162109 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.001 local terms energy: -163.135478 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -46.555 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -484.100664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.100664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.549208 (E_RNA) where: Base-Base interactions energy: -332.608 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.504 local terms energy: -154.437095 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -492.606744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.606744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.027207 (E_RNA) where: Base-Base interactions energy: -347.289 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.555 local terms energy: -146.183564 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -456.675970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.675970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.504709 (E_RNA) where: Base-Base interactions energy: -321.986 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.176 local terms energy: -136.342377 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 1.829 (S_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: 16 Temperature: 1.100000 Total energy: -476.220070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.220070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.722460 (E_RNA) where: Base-Base interactions energy: -331.094 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.893 local terms energy: -148.735514 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -38.950 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -422.176985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.176985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.117876 (E_RNA) where: Base-Base interactions energy: -297.155 where: short stacking energy: -138.712 Base-Backbone interact. energy: -0.358 local terms energy: -127.604986 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 2.941 (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: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -395.700266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.700266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.193975 (E_RNA) where: Base-Base interactions energy: -274.647 where: short stacking energy: -109.020 Base-Backbone interact. energy: -1.172 local terms energy: -121.375204 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -28.489 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -356.841447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.841447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.586506 (E_RNA) where: Base-Base interactions energy: -266.514 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.168 local terms energy: -92.904016 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -382.978197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.978197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.586903 (E_RNA) where: Base-Base interactions energy: -257.284 where: short stacking energy: -111.578 Base-Backbone interact. energy: -0.604 local terms energy: -125.698636 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -515.514745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.514745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.462573 (E_RNA) where: Base-Base interactions energy: -363.720 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.467 local terms energy: -153.275448 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -38.833 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -516.040405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.967506 (E_RNA) where: Base-Base interactions energy: -358.359 where: short stacking energy: -143.483 Base-Backbone interact. energy: -1.037 local terms energy: -157.570782 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -457.998402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.998402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.968280 (E_RNA) where: Base-Base interactions energy: -310.459 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.183 local terms energy: -151.326115 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 3.970 (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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -446.774067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.774067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.630061 (E_RNA) where: Base-Base interactions energy: -312.008 where: short stacking energy: -131.313 Base-Backbone interact. energy: -0.564 local terms energy: -135.057893 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.856 (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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -447.582648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.582648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.755798 (E_RNA) where: Base-Base interactions energy: -310.599 where: short stacking energy: -110.307 Base-Backbone interact. energy: -0.223 local terms energy: -141.933869 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 5.173 (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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -438.966420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.966420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.585909 (E_RNA) where: Base-Base interactions energy: -312.754 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.369 local terms energy: -127.462686 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -403.211609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.211609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.035191 (E_RNA) where: Base-Base interactions energy: -267.256 where: short stacking energy: -107.936 Base-Backbone interact. energy: 0.133 local terms energy: -136.912301 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.824 (S_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: 17 Temperature: 1.250000 Total energy: -395.645315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.645315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.265084 (E_RNA) where: Base-Base interactions energy: -277.705 where: short stacking energy: -110.376 Base-Backbone interact. energy: -0.309 local terms energy: -119.251093 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 1.620 (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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -348.564907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.564907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.857875 (E_RNA) where: Base-Base interactions energy: -239.678 where: short stacking energy: -106.115 Base-Backbone interact. energy: -0.568 local terms energy: -115.612122 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -21.368 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: 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -524.334644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.334644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.612072 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.221 local terms energy: -161.704881 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -511.565808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.565808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.232337 (E_RNA) where: Base-Base interactions energy: -353.071 where: short stacking energy: -150.053 Base-Backbone interact. energy: 0.968 local terms energy: -161.129822 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -458.461903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.461903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957079 (E_RNA) where: Base-Base interactions energy: -321.406 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.472 local terms energy: -137.079125 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -447.184541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.184541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.995302 (E_RNA) where: Base-Base interactions energy: -298.133 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.897 local terms energy: -149.965631 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -445.965189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.965189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.522903 (E_RNA) where: Base-Base interactions energy: -313.655 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.357 local terms energy: -134.511030 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 2.558 (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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.260866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.260866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.790060 (E_RNA) where: Base-Base interactions energy: -330.978 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.339 local terms energy: -138.472448 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -40.653 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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -413.640619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.640619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.979264 (E_RNA) where: Base-Base interactions energy: -289.774 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.247 local terms energy: -130.958038 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -396.434454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.434454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.984386 (E_RNA) where: Base-Base interactions energy: -267.550 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.075 local terms energy: -130.359318 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -351.645863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.645863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.102529 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -98.616 Base-Backbone interact. energy: 0.791 local terms energy: -102.822015 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -17.658 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: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -531.109292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.109292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793859 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -154.493 Base-Backbone interact. energy: -1.165 local terms energy: -171.248047 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -44.174 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -523.321707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.836815 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.503 local terms energy: -152.661864 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -42.551 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -451.048863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.048863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.017735 (E_RNA) where: Base-Base interactions energy: -313.807 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.919 local terms energy: -138.292031 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.969 (S_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: 19 Temperature: 1.050000 Total energy: -478.224908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.224908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.516274 (E_RNA) where: Base-Base interactions energy: -327.320 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.501 local terms energy: -152.695110 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -431.611999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.611999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.466915 (E_RNA) where: Base-Base interactions energy: -288.533 where: short stacking energy: -116.593 Base-Backbone interact. energy: -1.111 local terms energy: -146.823653 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 4.855 (S_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: 19 Temperature: 1.150000 Total energy: -475.446625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.446625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.143862 (E_RNA) where: Base-Base interactions energy: -337.730 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.040 local terms energy: -143.374232 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -461.920640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.920640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.381411 (E_RNA) where: Base-Base interactions energy: -333.760 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.838 local terms energy: -132.783274 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -34.857 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: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -399.638945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.638945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.639862 (E_RNA) where: Base-Base interactions energy: -272.469 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.393 local terms energy: -132.777928 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 6.001 (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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -394.315659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.315659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.015052 (E_RNA) where: Base-Base interactions energy: -273.567 where: short stacking energy: -119.703 Base-Backbone interact. energy: -1.000 local terms energy: -121.448047 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -354.948318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.948318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.996623 (E_RNA) where: Base-Base interactions energy: -250.911 where: short stacking energy: -109.088 Base-Backbone interact. energy: 0.580 local terms energy: -108.665138 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -533.773561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.513170 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.151 local terms energy: -152.248699 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -43.553 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: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -517.421339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.421339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.066742 (E_RNA) where: Base-Base interactions energy: -356.995 where: short stacking energy: -154.026 Base-Backbone interact. energy: -1.046 local terms energy: -161.025827 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 1.645 (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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -469.330583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.330583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.636535 (E_RNA) where: Base-Base interactions energy: -323.317 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.276 local terms energy: -149.043698 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 3.306 (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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -479.720270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.720270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.061839 (E_RNA) where: Base-Base interactions energy: -322.879 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.098 local terms energy: -158.084583 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 1.342 (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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -470.998651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.998651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.059945 (E_RNA) where: Base-Base interactions energy: -338.737 where: short stacking energy: -143.084 Base-Backbone interact. energy: -0.618 local terms energy: -140.704916 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -450.661501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.661501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.039511 (E_RNA) where: Base-Base interactions energy: -315.200 where: short stacking energy: -128.333 Base-Backbone interact. energy: 1.081 local terms energy: -140.921017 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -35.254 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -439.264436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.283324 (E_RNA) where: Base-Base interactions energy: -311.810 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.254 local terms energy: -134.219699 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -32.017 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: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -370.022036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.022036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.369459 (E_RNA) where: Base-Base interactions energy: -238.876 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.352 local terms energy: -141.140973 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 10.347 (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: 20 Temperature: 1.300000 Total energy: -379.734887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.734887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.273303 (E_RNA) where: Base-Base interactions energy: -262.240 where: short stacking energy: -127.202 Base-Backbone interact. energy: -0.190 local terms energy: -118.843087 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -26.617 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -337.083604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.083604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.217127 (E_RNA) where: Base-Base interactions energy: -243.502 where: short stacking energy: -103.086 Base-Backbone interact. energy: -0.304 local terms energy: -98.411198 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -20.295 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: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -528.037011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.037011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.313297 (E_RNA) where: Base-Base interactions energy: -367.857 where: short stacking energy: -150.917 Base-Backbone interact. energy: -1.096 local terms energy: -161.359743 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -43.856 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -524.426889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.426889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.303791 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -148.424 Base-Backbone interact. energy: -1.253 local terms energy: -159.276519 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -41.878 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: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -481.721199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.359270 (E_RNA) where: Base-Base interactions energy: -322.246 where: short stacking energy: -131.880 Base-Backbone interact. energy: -0.310 local terms energy: -160.802759 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 1.638 (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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -480.839367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.879005 (E_RNA) where: Base-Base interactions energy: -340.020 where: short stacking energy: -145.099 Base-Backbone interact. energy: -0.213 local terms energy: -144.645698 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -41.481 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: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -466.537107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.537107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.295118 (E_RNA) where: Base-Base interactions energy: -321.438 where: short stacking energy: -138.738 Base-Backbone interact. energy: -0.126 local terms energy: -150.730319 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 5.758 (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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -455.441077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.441077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.138382 (E_RNA) where: Base-Base interactions energy: -320.235 where: short stacking energy: -138.511 Base-Backbone interact. energy: -0.331 local terms energy: -143.571812 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -377.104595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.104595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.518476 (E_RNA) where: Base-Base interactions energy: -246.767 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.800 local terms energy: -134.951367 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -26.723 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -394.395656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.395656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.270330 (E_RNA) where: Base-Base interactions energy: -267.629 where: short stacking energy: -111.206 Base-Backbone interact. energy: -1.223 local terms energy: -132.418301 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -28.551 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: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -353.176990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.176990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.172099 (E_RNA) where: Base-Base interactions energy: -247.884 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.794 local terms energy: -109.493453 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -20.581 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: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -343.469013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.469013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.942923 (E_RNA) where: Base-Base interactions energy: -240.997 where: short stacking energy: -102.968 Base-Backbone interact. energy: -0.067 local terms energy: -105.878355 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -512.413974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.413974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.596479 (E_RNA) where: Base-Base interactions energy: -355.680 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.919 local terms energy: -157.997653 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -529.062378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.062378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.906740 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -159.250 Base-Backbone interact. energy: 1.172 local terms energy: -160.796187 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 7.844 (S_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: 22 Temperature: 1.000000 Total energy: -511.069311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.069311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.805519 (E_RNA) where: Base-Base interactions energy: -358.562 where: short stacking energy: -148.364 Base-Backbone interact. energy: -0.381 local terms energy: -157.862160 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 5.736 (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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -450.141538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.141538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.217553 (E_RNA) where: Base-Base interactions energy: -309.650 where: short stacking energy: -140.171 Base-Backbone interact. energy: -1.086 local terms energy: -142.481052 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -33.234 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -460.160234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.160234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.102548 (E_RNA) where: Base-Base interactions energy: -324.289 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.517 local terms energy: -141.297387 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -457.759774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.759774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.373614 (E_RNA) where: Base-Base interactions energy: -326.058 where: short stacking energy: -131.643 Base-Backbone interact. energy: -0.333 local terms energy: -140.982462 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 9.614 (S_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: -413.769448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.769448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.321204 (E_RNA) where: Base-Base interactions energy: -291.714 where: short stacking energy: -113.764 Base-Backbone interact. energy: -0.829 local terms energy: -122.777657 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -372.746833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.746833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.791350 (E_RNA) where: Base-Base interactions energy: -258.197 where: short stacking energy: -99.781 Base-Backbone interact. energy: 1.284 local terms energy: -119.878309 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 4.045 (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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -394.644067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.644067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.874897 (E_RNA) where: Base-Base interactions energy: -273.045 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.327 local terms energy: -124.502679 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -27.906 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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -344.601273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.601273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.750860 (E_RNA) where: Base-Base interactions energy: -244.455 where: short stacking energy: -97.896 Base-Backbone interact. energy: -1.351 local terms energy: -103.945088 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -18.943 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: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -515.575595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.575595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.015992 (E_RNA) where: Base-Base interactions energy: -357.501 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.866 local terms energy: -158.648797 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -530.569039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424404 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.792 local terms energy: -158.677628 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -47.922 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -511.448063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.766657 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.154 local terms energy: -153.374207 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 6.319 (S_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: 23 Temperature: 1.050000 Total energy: -488.116162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.116162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.392815 (E_RNA) where: Base-Base interactions energy: -344.638 where: short stacking energy: -158.283 Base-Backbone interact. energy: 2.269 local terms energy: -152.023666 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -43.461 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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -432.761675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.761675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.329332 (E_RNA) where: Base-Base interactions energy: -292.065 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.461 local terms energy: -142.803099 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 2.568 (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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -391.579607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.579607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.634008 (E_RNA) where: Base-Base interactions energy: -268.162 where: short stacking energy: -113.449 Base-Backbone interact. energy: -0.994 local terms energy: -124.478870 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -21.369 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: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -448.316141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.316141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.274705 (E_RNA) where: Base-Base interactions energy: -323.640 where: short stacking energy: -123.790 Base-Backbone interact. energy: 0.243 local terms energy: -130.878055 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -34.732 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: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -368.304653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.304653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.712020 (E_RNA) where: Base-Base interactions energy: -266.325 where: short stacking energy: -104.957 Base-Backbone interact. energy: -0.784 local terms energy: -102.602240 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -369.586395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.586395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.742831 (E_RNA) where: Base-Base interactions energy: -253.284 where: short stacking energy: -115.529 Base-Backbone interact. energy: 0.630 local terms energy: -123.089432 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -349.429353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.429353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.043032 (E_RNA) where: Base-Base interactions energy: -262.608 where: short stacking energy: -95.990 Base-Backbone interact. energy: -0.161 local terms energy: -92.273535 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -15.362 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -540.541667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.541667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216330 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.140 local terms energy: -161.141443 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -505.077508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.077508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.173769 (E_RNA) where: Base-Base interactions energy: -350.967 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.095 local terms energy: -156.111712 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -498.738389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.738389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.300635 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -152.368 Base-Backbone interact. energy: 1.040 local terms energy: -157.471795 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -47.230 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -498.465187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.465187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.666849 (E_RNA) where: Base-Base interactions energy: -329.687 where: short stacking energy: -149.126 Base-Backbone interact. energy: -1.020 local terms energy: -172.960076 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -51.033 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -454.402425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.402425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.915134 (E_RNA) where: Base-Base interactions energy: -322.222 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.141 local terms energy: -137.551874 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -41.099 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: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -431.845159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.845159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.608290 (E_RNA) where: Base-Base interactions energy: -299.858 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.331 local terms energy: -134.419918 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 2.763 (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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -449.719176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.719176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.783628 (E_RNA) where: Base-Base interactions energy: -311.614 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.164 local terms energy: -144.006339 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -368.036874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.036874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.420504 (E_RNA) where: Base-Base interactions energy: -265.080 where: short stacking energy: -106.665 Base-Backbone interact. energy: 4.993 local terms energy: -110.334097 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -22.767 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -355.778469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.778469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.925452 (E_RNA) where: Base-Base interactions energy: -256.314 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.252 local terms energy: -102.359848 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -349.022271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.022271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.133329 (E_RNA) where: Base-Base interactions energy: -239.216 where: short stacking energy: -91.664 Base-Backbone interact. energy: -1.100 local terms energy: -112.817427 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -23.417 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -536.296719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.248962 (E_RNA) where: Base-Base interactions energy: -372.310 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.781 local terms energy: -171.158050 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.008 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -505.433555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.433555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.918611 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.310 local terms energy: -151.385570 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -39.753 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: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -499.439134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.439134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.141557 (E_RNA) where: Base-Base interactions energy: -343.413 where: short stacking energy: -140.920 Base-Backbone interact. energy: -1.104 local terms energy: -160.624941 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -43.295 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -479.291640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713473 (E_RNA) where: Base-Base interactions energy: -337.096 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.829 local terms energy: -150.788989 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 9.422 (S_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: 25 Temperature: 1.100000 Total energy: -479.858961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.858961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.149393 (E_RNA) where: Base-Base interactions energy: -338.258 where: short stacking energy: -129.879 Base-Backbone interact. energy: -0.172 local terms energy: -147.719537 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -40.344 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -462.687031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.687031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.113939 (E_RNA) where: Base-Base interactions energy: -320.215 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.598 local terms energy: -146.300697 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -39.192 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: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -394.987088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.987088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.577729 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.877 local terms energy: -131.704771 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 1.591 (S_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: 25 Temperature: 1.250000 Total energy: -374.629259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.629259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.510197 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -112.410 Base-Backbone interact. energy: 0.380 local terms energy: -128.276303 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -24.512 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -373.368021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.368021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.922396 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -103.752 Base-Backbone interact. energy: -0.541 local terms energy: -105.551344 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -343.902472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.902472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.710268 (E_RNA) where: Base-Base interactions energy: -229.176 where: short stacking energy: -87.701 Base-Backbone interact. energy: -1.258 local terms energy: -118.275494 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -23.376 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: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -547.922541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.922541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.917951 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.103 local terms energy: -171.071589 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.368 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: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -524.846900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.846900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740709 (E_RNA) where: Base-Base interactions energy: -377.214 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.792 local terms energy: -149.734734 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -38.351 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: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -496.837675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.837675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.046373 (E_RNA) where: Base-Base interactions energy: -352.864 where: short stacking energy: -146.201 Base-Backbone interact. energy: -1.114 local terms energy: -150.068874 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 7.209 (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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -481.362199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.362199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.375552 (E_RNA) where: Base-Base interactions energy: -340.776 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.543 local terms energy: -146.056471 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -42.545 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -481.591974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.591974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.587317 (E_RNA) where: Base-Base interactions energy: -332.725 where: short stacking energy: -140.246 Base-Backbone interact. energy: 0.720 local terms energy: -153.582175 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -451.196980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.196980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.907782 (E_RNA) where: Base-Base interactions energy: -323.143 where: short stacking energy: -136.476 Base-Backbone interact. energy: -0.037 local terms energy: -133.728221 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -40.949 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: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -380.464565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.464565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.139064 (E_RNA) where: Base-Base interactions energy: -271.474 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.276 local terms energy: -111.388136 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -23.977 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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -378.805696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.759052 (E_RNA) where: Base-Base interactions energy: -258.603 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.307 local terms energy: -123.849038 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -23.788 Dist. restrs. and SS energy: 3.953 (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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -340.039796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.039796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.832764 (E_RNA) where: Base-Base interactions energy: -235.591 where: short stacking energy: -92.413 Base-Backbone interact. energy: -0.773 local terms energy: -110.468858 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -338.290393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.290393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.511241 (E_RNA) where: Base-Base interactions energy: -233.963 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.362 local terms energy: -107.185729 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -530.988559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.785207 (E_RNA) where: Base-Base interactions energy: -364.916 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.324 local terms energy: -170.544907 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.427 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: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -494.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.715924 (E_RNA) where: Base-Base interactions energy: -348.942 where: short stacking energy: -144.797 Base-Backbone interact. energy: -1.019 local terms energy: -147.754959 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 3.440 (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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -515.362285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.362285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173258 (E_RNA) where: Base-Base interactions energy: -365.425 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.582 local terms energy: -152.166492 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 2.811 (S_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: 27 Temperature: 1.050000 Total energy: -491.962943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.962943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.591568 (E_RNA) where: Base-Base interactions energy: -347.495 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.684 local terms energy: -149.413150 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -42.093 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -463.926591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.926591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.052450 (E_RNA) where: Base-Base interactions energy: -330.046 where: short stacking energy: -137.056 Base-Backbone interact. energy: 0.626 local terms energy: -138.632492 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -471.806028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.806028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.555916 (E_RNA) where: Base-Base interactions energy: -326.610 where: short stacking energy: -142.181 Base-Backbone interact. energy: 0.248 local terms energy: -150.193835 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -399.868824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.868824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.685478 (E_RNA) where: Base-Base interactions energy: -277.284 where: short stacking energy: -110.442 Base-Backbone interact. energy: -0.285 local terms energy: -127.116703 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. 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: -409.680107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.680107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.858312 (E_RNA) where: Base-Base interactions energy: -283.180 where: short stacking energy: -112.052 Base-Backbone interact. energy: -0.840 local terms energy: -126.837967 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -339.634302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.634302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.064045 (E_RNA) where: Base-Base interactions energy: -223.992 where: short stacking energy: -87.676 Base-Backbone interact. energy: -0.465 local terms energy: -117.607006 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -337.652389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.652389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.019548 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -100.177 Base-Backbone interact. energy: 0.139 local terms energy: -104.953677 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -11.572 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: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -537.327659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.327659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.723479 (E_RNA) where: Base-Base interactions energy: -379.802 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.076 local terms energy: -163.845711 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -46.718 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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -531.509080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.509080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680194 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.958 local terms energy: -168.207178 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -520.813661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.474677 (E_RNA) where: Base-Base interactions energy: -369.026 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.043 local terms energy: -159.405551 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -45.758 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -499.579259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.579259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007262 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -147.490 Base-Backbone interact. energy: -1.639 local terms energy: -142.908172 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -39.481 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -467.588750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.588750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.869118 (E_RNA) where: Base-Base interactions energy: -326.698 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.210 local terms energy: -147.961025 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -455.583700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.583700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.639562 (E_RNA) where: Base-Base interactions energy: -322.133 where: short stacking energy: -133.699 Base-Backbone interact. energy: -0.109 local terms energy: -139.397193 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -37.634 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -429.683562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.683562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.331791 (E_RNA) where: Base-Base interactions energy: -284.446 where: short stacking energy: -132.955 Base-Backbone interact. energy: -0.234 local terms energy: -148.651622 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 3.648 (S_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: 28 Temperature: 1.250000 Total energy: -388.040511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.040511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.111961 (E_RNA) where: Base-Base interactions energy: -273.773 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.045 local terms energy: -117.293857 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -20.110 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: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -352.895648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.895648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.898543 (E_RNA) where: Base-Base interactions energy: -238.657 where: short stacking energy: -87.541 Base-Backbone interact. energy: 0.288 local terms energy: -119.530135 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -23.195 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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -348.115151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.115151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.360432 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -93.941 Base-Backbone interact. energy: 0.806 local terms energy: -112.089244 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 6.245 (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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -537.106952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.106952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220998 (E_RNA) where: Base-Base interactions energy: -377.637 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.826 local terms energy: -164.758391 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -47.898 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -531.218317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.218317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.370004 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.374 local terms energy: -163.196398 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -518.178850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.912513 (E_RNA) where: Base-Base interactions energy: -367.951 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.019 local terms energy: -155.941860 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 5.734 (S_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: -500.143905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.143905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.238208 (E_RNA) where: Base-Base interactions energy: -367.361 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.114 local terms energy: -137.763038 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -42.605 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -491.261920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.261920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.592775 (E_RNA) where: Base-Base interactions energy: -346.135 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.216 local terms energy: -150.241531 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -45.891 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -454.162146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.162146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.803018 (E_RNA) where: Base-Base interactions energy: -325.121 where: short stacking energy: -141.085 Base-Backbone interact. energy: -0.729 local terms energy: -129.952970 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 1.641 (S_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: 29 Temperature: 1.200000 Total energy: -449.533334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.533334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.300275 (E_RNA) where: Base-Base interactions energy: -308.657 where: short stacking energy: -138.069 Base-Backbone interact. energy: -0.436 local terms energy: -146.207647 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.020 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: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -417.048418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.048418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.129478 (E_RNA) where: Base-Base interactions energy: -298.044 where: short stacking energy: -114.530 Base-Backbone interact. energy: -1.646 local terms energy: -118.440086 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -376.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.654725 (E_RNA) where: Base-Base interactions energy: -271.105 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.823 local terms energy: -111.726290 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -361.346739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.346739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.489727 (E_RNA) where: Base-Base interactions energy: -241.196 where: short stacking energy: -109.514 Base-Backbone interact. energy: -0.435 local terms energy: -124.858044 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -27.807 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: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -538.464192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469691 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.296 local terms energy: -161.834039 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -535.134223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.134223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.228555 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.665 local terms energy: -168.124180 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -509.485994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.485994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.160308 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -147.543 Base-Backbone interact. energy: -0.524 local terms energy: -146.299497 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -42.385 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: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -503.422372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.422372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.947134 (E_RNA) where: Base-Base interactions energy: -360.107 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.746 local terms energy: -147.094024 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -446.575191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.575191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.671120 (E_RNA) where: Base-Base interactions energy: -309.265 where: short stacking energy: -137.418 Base-Backbone interact. energy: -0.111 local terms energy: -139.294786 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 2.096 (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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -470.280240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.280240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.168533 (E_RNA) where: Base-Base interactions energy: -318.955 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.872 local terms energy: -156.341094 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.297 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: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -427.828427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.828427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.514818 (E_RNA) where: Base-Base interactions energy: -312.992 where: short stacking energy: -127.321 Base-Backbone interact. energy: 0.603 local terms energy: -120.125893 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -35.116 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: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -428.622839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.622839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.614244 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -128.113 Base-Backbone interact. energy: -0.464 local terms energy: -120.777727 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -30.983 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: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -359.558274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.558274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.909314 (E_RNA) where: Base-Base interactions energy: -253.415 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.930 local terms energy: -107.564240 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -347.766864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.766864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.052300 (E_RNA) where: Base-Base interactions energy: -258.939 where: short stacking energy: -107.573 Base-Backbone interact. energy: 0.637 local terms energy: -94.750343 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -18.074 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: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -530.659877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.659877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843498 (E_RNA) where: Base-Base interactions energy: -365.305 where: short stacking energy: -163.501 Base-Backbone interact. energy: 0.259 local terms energy: -169.797979 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -513.633727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.170441 (E_RNA) where: Base-Base interactions energy: -360.824 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.403 local terms energy: -154.943233 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 2.537 (S_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: 31 Temperature: 1.000000 Total energy: -519.802872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.802872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.617058 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.165 local terms energy: -156.207885 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -44.220 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -450.875752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.875752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.233401 (E_RNA) where: Base-Base interactions energy: -294.640 where: short stacking energy: -131.639 Base-Backbone interact. energy: -0.814 local terms energy: -156.778792 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 1.358 (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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -496.067861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.067861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.505659 (E_RNA) where: Base-Base interactions energy: -351.231 where: short stacking energy: -148.237 Base-Backbone interact. energy: -1.138 local terms energy: -147.136859 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -43.095 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: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -482.799419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.799419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.476233 (E_RNA) where: Base-Base interactions energy: -346.666 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.101 local terms energy: -141.708962 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -44.058 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: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -434.300934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.300934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.033654 (E_RNA) where: Base-Base interactions energy: -306.521 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.431 local terms energy: -132.082205 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 4.733 (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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -436.676833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.676833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.189025 (E_RNA) where: Base-Base interactions energy: -305.751 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.604 local terms energy: -133.834381 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -35.300 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -368.010419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.010419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.268106 (E_RNA) where: Base-Base interactions energy: -249.754 where: short stacking energy: -109.133 Base-Backbone interact. energy: -0.482 local terms energy: -121.032561 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -360.403869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.403869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.106614 (E_RNA) where: Base-Base interactions energy: -244.407 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.314 local terms energy: -117.385405 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 1.703 (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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -538.384825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.762864 (E_RNA) where: Base-Base interactions energy: -370.619 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.653 local terms energy: -173.490445 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.003 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: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -511.522230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.522230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416369 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.778 local terms energy: -139.230699 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -38.243 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: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -514.571240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.571240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.365863 (E_RNA) where: Base-Base interactions energy: -364.655 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.373 local terms energy: -154.337387 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -42.657 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: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -465.900023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.900023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019091 (E_RNA) where: Base-Base interactions energy: -313.400 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.305 local terms energy: -154.313857 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -477.358002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.358002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333308 (E_RNA) where: Base-Base interactions energy: -355.547 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.214 local terms energy: -128.571736 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -39.035 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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -480.534250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.928712 (E_RNA) where: Base-Base interactions energy: -339.927 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.321 local terms energy: -144.680508 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -33.750 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: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -458.143193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.143193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.788885 (E_RNA) where: Base-Base interactions energy: -331.744 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.253 local terms energy: -132.792099 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.988 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -418.853048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.853048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.768710 (E_RNA) where: Base-Base interactions energy: -296.571 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.305 local terms energy: -123.893246 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 1.916 (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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -377.537596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.537596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.789929 (E_RNA) where: Base-Base interactions energy: -253.287 where: short stacking energy: -106.058 Base-Backbone interact. energy: 0.535 local terms energy: -131.037782 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 6.252 (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: 32 Temperature: 1.350000 Total energy: -405.012385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.012385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.319941 (E_RNA) where: Base-Base interactions energy: -289.596 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.706 local terms energy: -122.018138 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 7.308 (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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -533.510525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.362419 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.012 local terms energy: -157.211190 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 3.852 (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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -516.268658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.268658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.181042 (E_RNA) where: Base-Base interactions energy: -362.156 where: short stacking energy: -142.391 Base-Backbone interact. energy: -0.071 local terms energy: -155.954594 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -38.848 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -494.449721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.449721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.100928 (E_RNA) where: Base-Base interactions energy: -346.695 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.756 local terms energy: -152.649983 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -45.390 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -491.371467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.371467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.938148 (E_RNA) where: Base-Base interactions energy: -348.348 where: short stacking energy: -138.720 Base-Backbone interact. energy: -2.769 local terms energy: -143.821681 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -40.830 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -467.670239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.670239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.689848 (E_RNA) where: Base-Base interactions energy: -336.762 where: short stacking energy: -138.756 Base-Backbone interact. energy: -0.202 local terms energy: -136.725482 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -36.416 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -477.095950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.095950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.423554 (E_RNA) where: Base-Base interactions energy: -342.716 where: short stacking energy: -130.385 Base-Backbone interact. energy: -1.068 local terms energy: -137.639873 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 4.328 (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: 33 Temperature: 1.200000 Total energy: -434.133303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.133303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.353526 (E_RNA) where: Base-Base interactions energy: -312.183 where: short stacking energy: -138.608 Base-Backbone interact. energy: 0.580 local terms energy: -128.749946 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -35.675 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: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -425.097137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.097137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.451397 (E_RNA) where: Base-Base interactions energy: -295.155 where: short stacking energy: -120.139 Base-Backbone interact. energy: -0.062 local terms energy: -131.234661 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -357.442566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.442566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505308 (E_RNA) where: Base-Base interactions energy: -250.313 where: short stacking energy: -102.811 Base-Backbone interact. energy: 0.743 local terms energy: -112.935402 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -21.320 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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -389.963944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.963944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.943147 (E_RNA) where: Base-Base interactions energy: -283.075 where: short stacking energy: -100.945 Base-Backbone interact. energy: 1.386 local terms energy: -117.253844 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 8.979 (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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -527.704419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.704419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261199 (E_RNA) where: Base-Base interactions energy: -361.494 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.428 local terms energy: -171.338588 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 5.557 (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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -520.946592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.946592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.819084 (E_RNA) where: Base-Base interactions energy: -362.891 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.271 local terms energy: -159.656846 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -502.831790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.831790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.516424 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.185 local terms energy: -148.708945 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -38.192 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -497.331602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.331602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576603 (E_RNA) where: Base-Base interactions energy: -344.646 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.659 local terms energy: -156.272570 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -39.494 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -462.615348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.615348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.050861 (E_RNA) where: Base-Base interactions energy: -329.711 where: short stacking energy: -135.589 Base-Backbone interact. energy: -0.164 local terms energy: -139.175551 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -473.311336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.311336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.343611 (E_RNA) where: Base-Base interactions energy: -326.636 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.354 local terms energy: -152.353203 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -433.371574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.371574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.021204 (E_RNA) where: Base-Base interactions energy: -301.123 where: short stacking energy: -131.712 Base-Backbone interact. energy: -0.037 local terms energy: -133.861122 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -36.323 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -412.125564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.125564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.364059 (E_RNA) where: Base-Base interactions energy: -285.298 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.324 local terms energy: -132.741773 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -30.103 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: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -389.041728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.041728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.193910 (E_RNA) where: Base-Base interactions energy: -276.084 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.600 local terms energy: -113.509432 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -349.617039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.617039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.644070 (E_RNA) where: Base-Base interactions energy: -240.093 where: short stacking energy: -103.178 Base-Backbone interact. energy: -1.981 local terms energy: -112.570600 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -26.226 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: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -524.563307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.563307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.639068 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.020 local terms energy: -163.406997 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -527.066017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.066017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.480678 (E_RNA) where: Base-Base interactions energy: -377.308 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.508 local terms energy: -154.664977 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -517.838787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.838787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.855447 (E_RNA) where: Base-Base interactions energy: -370.123 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.391 local terms energy: -153.341866 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -485.817472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.817472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.251326 (E_RNA) where: Base-Base interactions energy: -338.968 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.426 local terms energy: -152.857652 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -465.210283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.210283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.969169 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.981 local terms energy: -137.021928 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -40.467 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: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -426.283937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.283937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.297783 (E_RNA) where: Base-Base interactions energy: -292.405 where: short stacking energy: -122.324 Base-Backbone interact. energy: -0.101 local terms energy: -135.791849 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -35.963 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: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -462.845059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.845059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.762131 (E_RNA) where: Base-Base interactions energy: -316.876 where: short stacking energy: -143.755 Base-Backbone interact. energy: -0.208 local terms energy: -150.677407 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -47.422 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -397.460997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.460997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.808565 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -117.625 Base-Backbone interact. energy: -0.090 local terms energy: -131.866915 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -30.922 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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -409.987375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.987375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.675206 (E_RNA) where: Base-Base interactions energy: -312.337 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.192 local terms energy: -106.146212 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 8.688 (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: 35 Temperature: 1.350000 Total energy: -349.898756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.898756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.603870 (E_RNA) where: Base-Base interactions energy: -235.382 where: short stacking energy: -100.208 Base-Backbone interact. energy: 0.124 local terms energy: -116.345563 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -23.081 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: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -517.602788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.051627 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.509 local terms energy: -149.375783 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -42.569 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -518.646892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.646892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.914262 (E_RNA) where: Base-Base interactions energy: -371.670 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.401 local terms energy: -152.843757 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -42.807 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -523.588325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.588325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.625332 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.133 local terms energy: -151.552132 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -44.644 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -505.980767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.980767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.184856 (E_RNA) where: Base-Base interactions energy: -369.276 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.232 local terms energy: -143.676177 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -480.787631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.787631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.512323 (E_RNA) where: Base-Base interactions energy: -341.385 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.078 local terms energy: -142.049079 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -433.613454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.613454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.479404 (E_RNA) where: Base-Base interactions energy: -298.322 where: short stacking energy: -124.351 Base-Backbone interact. energy: -1.794 local terms energy: -136.363585 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 2.866 (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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -474.479398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.479398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.300463 (E_RNA) where: Base-Base interactions energy: -336.375 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.131 local terms energy: -143.794579 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 5.821 (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: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -397.261590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.261590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.174076 (E_RNA) where: Base-Base interactions energy: -272.712 where: short stacking energy: -112.229 Base-Backbone interact. energy: -0.378 local terms energy: -128.084391 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 3.912 (S_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: -426.361027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.361027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.797304 (E_RNA) where: Base-Base interactions energy: -306.224 where: short stacking energy: -136.069 Base-Backbone interact. energy: 1.423 local terms energy: -128.996932 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -36.116 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: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -358.229101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.229101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.673997 (E_RNA) where: Base-Base interactions energy: -267.524 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.349 local terms energy: -93.800625 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -19.221 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: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -527.773697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.773697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.822489 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -152.598 Base-Backbone interact. energy: -1.023 local terms energy: -159.184401 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -45.494 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -525.338792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561588 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.829 local terms energy: -157.727430 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -515.579184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.334796 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.036 local terms energy: -165.602914 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.388 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -505.211656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.211656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.827334 (E_RNA) where: Base-Base interactions energy: -350.214 where: short stacking energy: -151.297 Base-Backbone interact. energy: 0.526 local terms energy: -162.138812 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -50.125 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: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -492.016908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.016908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.871415 (E_RNA) where: Base-Base interactions energy: -351.817 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.519 local terms energy: -146.535619 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -43.783 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: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -443.101611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.578290 (E_RNA) where: Base-Base interactions energy: -307.824 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.536 local terms energy: -136.218741 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -444.537941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.537941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.227002 (E_RNA) where: Base-Base interactions energy: -328.723 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.163 local terms energy: -120.340873 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -35.472 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -443.834908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.834908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.339678 (E_RNA) where: Base-Base interactions energy: -308.132 where: short stacking energy: -132.915 Base-Backbone interact. energy: -0.134 local terms energy: -141.073621 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -34.102 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -370.573922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.573922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.004659 (E_RNA) where: Base-Base interactions energy: -268.738 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.218 local terms energy: -103.049433 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -359.370750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.370750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.078995 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -85.745 Base-Backbone interact. energy: 0.503 local terms energy: -124.475387 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -19.851 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -540.898992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.898992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380296 (E_RNA) where: Base-Base interactions energy: -383.293 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.676 local terms energy: -162.411338 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 5.481 (S_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: 38 Temperature: 0.950000 Total energy: -535.500401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.505470 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.512 local terms energy: -159.687448 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -504.125639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.125639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.535278 (E_RNA) where: Base-Base interactions energy: -346.761 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.528 local terms energy: -163.246587 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 6.410 (S_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: 38 Temperature: 1.050000 Total energy: -511.853954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.853954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.577488 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.141 local terms energy: -155.491785 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -485.698896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.698896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.162215 (E_RNA) where: Base-Base interactions energy: -345.549 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.222 local terms energy: -146.390585 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -40.688 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: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -442.677912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.677912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.883705 (E_RNA) where: Base-Base interactions energy: -307.300 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.158 local terms energy: -137.425859 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -36.846 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -445.041146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.041146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.056508 (E_RNA) where: Base-Base interactions energy: -320.726 where: short stacking energy: -133.912 Base-Backbone interact. energy: -1.530 local terms energy: -128.800805 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -38.102 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -403.918081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.918081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.390602 (E_RNA) where: Base-Base interactions energy: -279.946 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.107 local terms energy: -125.337571 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 1.473 (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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -355.502018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.502018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.251430 (E_RNA) where: Base-Base interactions energy: -235.255 where: short stacking energy: -100.382 Base-Backbone interact. energy: 0.745 local terms energy: -126.741091 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -21.573 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -371.851485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.851485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.865576 (E_RNA) where: Base-Base interactions energy: -249.067 where: short stacking energy: -103.309 Base-Backbone interact. energy: 0.372 local terms energy: -125.170636 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -28.057 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -527.853671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.853671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.695010 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.604 local terms energy: -165.776134 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -49.584 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -529.972500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.972500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230013 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -156.367 Base-Backbone interact. energy: 1.120 local terms energy: -151.265304 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -473.314838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.314838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.517588 (E_RNA) where: Base-Base interactions energy: -325.956 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.408 local terms energy: -155.153564 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 8.203 (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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -508.775249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.775249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.515791 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.219 local terms energy: -155.557673 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -47.937 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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -476.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.774818 (E_RNA) where: Base-Base interactions energy: -335.920 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.624 local terms energy: -147.230711 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -39.461 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -483.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.560126 (E_RNA) where: Base-Base interactions energy: -362.825 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.209 local terms energy: -126.526866 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.549 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -429.651905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.651905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.683047 (E_RNA) where: Base-Base interactions energy: -293.053 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.230 local terms energy: -137.399524 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -34.410 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: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -436.651326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.651326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.002291 (E_RNA) where: Base-Base interactions energy: -311.002 where: short stacking energy: -132.514 Base-Backbone interact. energy: -0.479 local terms energy: -131.520857 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -365.125502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.125502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.682671 (E_RNA) where: Base-Base interactions energy: -254.209 where: short stacking energy: -103.741 Base-Backbone interact. energy: -0.461 local terms energy: -116.012360 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 5.557 (S_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: 39 Temperature: 1.350000 Total energy: -369.346129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.346129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.619708 (E_RNA) where: Base-Base interactions energy: -259.447 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.649 local terms energy: -111.523991 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -541.345397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.345397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106032 (E_RNA) where: Base-Base interactions energy: -382.519 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.228 local terms energy: -162.359078 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 3.761 (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: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -530.301284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.301284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.744851 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.137 local terms energy: -156.835595 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -511.795269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.795269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.957510 (E_RNA) where: Base-Base interactions energy: -367.446 where: short stacking energy: -157.455 Base-Backbone interact. energy: 0.459 local terms energy: -150.970072 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -476.387619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.387619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.060789 (E_RNA) where: Base-Base interactions energy: -325.146 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.148 local terms energy: -155.766354 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -469.698401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.698401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.534194 (E_RNA) where: Base-Base interactions energy: -333.553 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.911 local terms energy: -141.070497 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -41.881 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -469.441432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.441432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199438 (E_RNA) where: Base-Base interactions energy: -318.972 where: short stacking energy: -136.633 Base-Backbone interact. energy: -0.307 local terms energy: -153.920490 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -425.295031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.295031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.515243 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -123.072 Base-Backbone interact. energy: -1.276 local terms energy: -131.117880 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 1.220 (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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -453.423192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.423192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.449500 (E_RNA) where: Base-Base interactions energy: -330.385 where: short stacking energy: -136.865 Base-Backbone interact. energy: 0.602 local terms energy: -130.666939 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -35.589 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: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -353.366811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.366811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.059796 (E_RNA) where: Base-Base interactions energy: -234.450 where: short stacking energy: -96.409 Base-Backbone interact. energy: -0.842 local terms energy: -120.768270 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -365.292623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.292623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744220 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.705 local terms energy: -110.325009 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -539.807801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.807801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759236 (E_RNA) where: Base-Base interactions energy: -381.335 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.145 local terms energy: -163.279471 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -44.980 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -525.047737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.047737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.411417 (E_RNA) where: Base-Base interactions energy: -367.460 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.192 local terms energy: -162.759660 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -45.596 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -514.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.567705 (E_RNA) where: Base-Base interactions energy: -350.217 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.052 local terms energy: -169.298702 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -485.555031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.555031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.458588 (E_RNA) where: Base-Base interactions energy: -338.522 where: short stacking energy: -139.685 Base-Backbone interact. energy: -1.907 local terms energy: -150.029699 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 4.904 (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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -487.129595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.129595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.251765 (E_RNA) where: Base-Base interactions energy: -353.507 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.198 local terms energy: -142.546785 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -450.676903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.676903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.600362 (E_RNA) where: Base-Base interactions energy: -309.673 where: short stacking energy: -137.805 Base-Backbone interact. energy: 0.614 local terms energy: -143.541585 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 1.923 (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: 41 Temperature: 1.200000 Total energy: -452.705605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.705605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.128250 (E_RNA) where: Base-Base interactions energy: -307.967 where: short stacking energy: -140.518 Base-Backbone interact. energy: -0.192 local terms energy: -151.968445 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 7.423 (S_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: 41 Temperature: 1.250000 Total energy: -436.401419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.401419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.655111 (E_RNA) where: Base-Base interactions energy: -325.693 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.011 local terms energy: -119.951299 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 9.254 (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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -367.476915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.476915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.127010 (E_RNA) where: Base-Base interactions energy: -257.530 where: short stacking energy: -104.798 Base-Backbone interact. energy: -1.527 local terms energy: -113.070732 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -25.466 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: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -361.100827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.100827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.714632 (E_RNA) where: Base-Base interactions energy: -253.619 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.515 local terms energy: -108.579975 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -20.781 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: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -548.235761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.235761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.553120 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.196 local terms energy: -165.325191 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -43.751 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -518.853909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.853909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.187156 (E_RNA) where: Base-Base interactions energy: -367.091 where: short stacking energy: -158.848 Base-Backbone interact. energy: 1.332 local terms energy: -160.428325 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -44.996 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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -519.553287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.553287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.235383 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.360 local terms energy: -157.997809 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -46.101 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -487.240920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.240920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.916275 (E_RNA) where: Base-Base interactions energy: -347.183 where: short stacking energy: -140.965 Base-Backbone interact. energy: -0.614 local terms energy: -148.119312 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 8.675 (S_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: 42 Temperature: 1.100000 Total energy: -494.029383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.029383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941938 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.048 local terms energy: -144.014270 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -456.473625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.473625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.633506 (E_RNA) where: Base-Base interactions energy: -322.024 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.009 local terms energy: -137.599845 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -406.216020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.216020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.057919 (E_RNA) where: Base-Base interactions energy: -290.207 where: short stacking energy: -116.970 Base-Backbone interact. energy: 0.642 local terms energy: -118.492667 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -29.651 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -443.045045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.045045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.533652 (E_RNA) where: Base-Base interactions energy: -323.985 where: short stacking energy: -126.244 Base-Backbone interact. energy: -0.680 local terms energy: -122.868120 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 4.489 (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: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -369.059683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.059683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.565604 (E_RNA) where: Base-Base interactions energy: -270.179 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.456 local terms energy: -105.930039 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -20.984 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: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -378.319092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.319092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.969311 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.960 local terms energy: -124.829294 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 2.650 (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: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -541.457447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.457447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266946 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.115 local terms energy: -163.822777 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -519.888729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.888729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.184148 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.035 local terms energy: -158.321768 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 9.295 (S_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: 43 Temperature: 1.000000 Total energy: -504.419163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.419163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.389152 (E_RNA) where: Base-Base interactions energy: -354.773 where: short stacking energy: -148.650 Base-Backbone interact. energy: -0.040 local terms energy: -153.576115 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 3.970 (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: 43 Temperature: 1.050000 Total energy: -480.946325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.946325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425235 (E_RNA) where: Base-Base interactions energy: -335.367 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.508 local terms energy: -153.550109 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -39.420 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: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -496.180831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.180831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.345837 (E_RNA) where: Base-Base interactions energy: -342.355 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.372 local terms energy: -159.618879 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -439.596802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.596802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.201058 (E_RNA) where: Base-Base interactions energy: -291.687 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.415 local terms energy: -150.098125 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -400.870234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.870234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.420162 (E_RNA) where: Base-Base interactions energy: -273.747 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.301 local terms energy: -128.372294 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 1.550 (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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -404.186781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.186781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.871227 (E_RNA) where: Base-Base interactions energy: -271.354 where: short stacking energy: -122.940 Base-Backbone interact. energy: -0.841 local terms energy: -134.676583 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -422.364284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.364284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.680711 (E_RNA) where: Base-Base interactions energy: -297.529 where: short stacking energy: -115.268 Base-Backbone interact. energy: -0.049 local terms energy: -131.103040 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -31.857 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -388.916407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.916407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.775706 (E_RNA) where: Base-Base interactions energy: -279.890 where: short stacking energy: -107.855 Base-Backbone interact. energy: -0.437 local terms energy: -110.448362 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 1.859 (S_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: 44 Temperature: 0.900000 Total energy: -531.528727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.528727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.379750 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -169.461439 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -51.738 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -539.688313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.688313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378989 (E_RNA) where: Base-Base interactions energy: -378.629 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.057 local terms energy: -167.693617 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 6.691 (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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -494.918035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.918035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.978181 (E_RNA) where: Base-Base interactions energy: -340.380 where: short stacking energy: -153.246 Base-Backbone interact. energy: 0.074 local terms energy: -160.671552 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.046 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: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -506.910039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.910039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.823790 (E_RNA) where: Base-Base interactions energy: -366.181 where: short stacking energy: -160.086 Base-Backbone interact. energy: -1.278 local terms energy: -146.364223 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -45.068 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -487.837466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.837466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.025702 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -137.216 Base-Backbone interact. energy: -0.425 local terms energy: -138.541020 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 8.188 (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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -442.382663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.382663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.080546 (E_RNA) where: Base-Base interactions energy: -302.486 where: short stacking energy: -126.062 Base-Backbone interact. energy: 0.362 local terms energy: -141.956381 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 1.698 (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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -430.762082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.557230 (E_RNA) where: Base-Base interactions energy: -299.398 where: short stacking energy: -136.972 Base-Backbone interact. energy: -0.274 local terms energy: -132.884864 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 1.795 (S_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: 44 Temperature: 1.250000 Total energy: -393.607021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.607021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.316027 (E_RNA) where: Base-Base interactions energy: -270.331 where: short stacking energy: -107.424 Base-Backbone interact. energy: -0.044 local terms energy: -124.941117 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 1.709 (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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -384.842584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.842584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.014609 (E_RNA) where: Base-Base interactions energy: -273.569 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.378 local terms energy: -112.067135 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -20.770 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -385.046540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.046540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.205538 (E_RNA) where: Base-Base interactions energy: -270.116 where: short stacking energy: -106.907 Base-Backbone interact. energy: 0.427 local terms energy: -122.516395 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -534.102026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.102026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647322 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -160.939 Base-Backbone interact. energy: 0.142 local terms energy: -169.016235 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -49.262 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -533.593041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.153035 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -165.563 Base-Backbone interact. energy: -1.184 local terms energy: -154.069559 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -44.339 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -517.292336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.292336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.224631 (E_RNA) where: Base-Base interactions energy: -358.834 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.337 local terms energy: -165.053489 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -48.815 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -509.029175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.029175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.810264 (E_RNA) where: Base-Base interactions energy: -358.525 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.159 local terms energy: -155.126854 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 4.781 (S_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: -488.343145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.343145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.869118 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.148 local terms energy: -151.614701 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -40.794 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -451.284890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.284890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.006935 (E_RNA) where: Base-Base interactions energy: -322.529 where: short stacking energy: -112.291 Base-Backbone interact. energy: 0.429 local terms energy: -130.907412 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 1.722 (S_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: 45 Temperature: 1.200000 Total energy: -424.151181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.151181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.659571 (E_RNA) where: Base-Base interactions energy: -298.292 where: short stacking energy: -126.110 Base-Backbone interact. energy: -0.847 local terms energy: -127.520867 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 2.508 (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: 45 Temperature: 1.250000 Total energy: -406.394649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.394649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.212384 (E_RNA) where: Base-Base interactions energy: -277.807 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.614 local terms energy: -129.791275 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -27.039 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -385.289256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.289256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.482348 (E_RNA) where: Base-Base interactions energy: -281.614 where: short stacking energy: -115.049 Base-Backbone interact. energy: -0.429 local terms energy: -108.439679 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -413.846893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.846893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018217 (E_RNA) where: Base-Base interactions energy: -297.357 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.337 local terms energy: -122.323934 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -539.970335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.970335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640435 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.536 local terms energy: -172.743989 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -47.745 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -525.223732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.223732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.337884 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -153.160 Base-Backbone interact. energy: -1.426 local terms energy: -159.313835 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -48.341 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -513.528297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.528297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.991217 (E_RNA) where: Base-Base interactions energy: -356.691 where: short stacking energy: -138.399 Base-Backbone interact. energy: 0.180 local terms energy: -160.480850 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 3.463 (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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -499.160295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.160295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.980714 (E_RNA) where: Base-Base interactions energy: -350.278 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.747 local terms energy: -152.955895 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -44.768 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: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -472.760498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.760498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.249955 (E_RNA) where: Base-Base interactions energy: -333.021 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.170 local terms energy: -143.058835 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -457.062929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.062929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.355307 (E_RNA) where: Base-Base interactions energy: -320.184 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.109 local terms energy: -139.062509 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -440.950507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.950507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.816705 (E_RNA) where: Base-Base interactions energy: -314.769 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.130 local terms energy: -132.918001 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -37.578 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -408.109854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.109854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.094238 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -124.327 Base-Backbone interact. energy: -1.254 local terms energy: -145.670061 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 2.984 (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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -420.784936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.784936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.423289 (E_RNA) where: Base-Base interactions energy: -295.005 where: short stacking energy: -123.106 Base-Backbone interact. energy: -0.366 local terms energy: -131.052162 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -37.206 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -347.420536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.420536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.352963 (E_RNA) where: Base-Base interactions energy: -253.201 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.285 local terms energy: -97.866469 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -20.036 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: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -539.162037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.162037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294448 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -158.903 Base-Backbone interact. energy: 0.031 local terms energy: -158.764585 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 5.132 (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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -518.749494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.999291 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.307 local terms energy: -157.478522 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -42.978 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -526.299159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.299159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.782756 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.388 local terms energy: -152.210468 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -45.525 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -495.338560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.338560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.457573 (E_RNA) where: Base-Base interactions energy: -336.122 where: short stacking energy: -142.805 Base-Backbone interact. energy: -0.422 local terms energy: -163.913909 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -49.341 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -510.038701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.038701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.536307 (E_RNA) where: Base-Base interactions energy: -364.496 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.242 local terms energy: -151.798168 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -46.414 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: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -461.689748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.689748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.737515 (E_RNA) where: Base-Base interactions energy: -323.321 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.044 local terms energy: -142.372857 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -429.812065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.812065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.884876 (E_RNA) where: Base-Base interactions energy: -306.966 where: short stacking energy: -131.579 Base-Backbone interact. energy: -1.274 local terms energy: -123.645153 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -37.235 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: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -408.085931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.085931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.596449 (E_RNA) where: Base-Base interactions energy: -290.902 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.195 local terms energy: -118.499173 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 1.511 (S_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: 47 Temperature: 1.300000 Total energy: -401.120722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.120722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.587748 (E_RNA) where: Base-Base interactions energy: -284.140 where: short stacking energy: -119.244 Base-Backbone interact. energy: -1.450 local terms energy: -117.998482 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -319.560083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.560083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.237532 (E_RNA) where: Base-Base interactions energy: -231.906 where: short stacking energy: -76.666 Base-Backbone interact. energy: -0.479 local terms energy: -92.851693 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -13.675 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: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -532.020765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.171989 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.335 local terms energy: -148.806576 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -36.972 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: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -537.113689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373561 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.257 local terms energy: -166.399288 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -42.859 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -511.437907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.437907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489893 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.558 local terms energy: -157.623236 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -507.183918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.183918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.272608 (E_RNA) where: Base-Base interactions energy: -356.678 where: short stacking energy: -151.025 Base-Backbone interact. energy: -0.153 local terms energy: -156.441269 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -44.559 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -492.168537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.168537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.057032 (E_RNA) where: Base-Base interactions energy: -350.394 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.144 local terms energy: -146.518849 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 4.888 (S_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: -471.025533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.025533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.283604 (E_RNA) where: Base-Base interactions energy: -331.503 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.237 local terms energy: -147.543550 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -39.421 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -434.056547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.056547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.839626 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -124.195 Base-Backbone interact. energy: -0.276 local terms energy: -132.601875 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -411.688596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.688596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.460467 (E_RNA) where: Base-Base interactions energy: -297.438 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.314 local terms energy: -118.709351 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -30.441 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -395.875313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.875313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.497134 (E_RNA) where: Base-Base interactions energy: -270.334 where: short stacking energy: -118.827 Base-Backbone interact. energy: 0.021 local terms energy: -130.184309 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 4.622 (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: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -359.301266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.301266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544804 (E_RNA) where: Base-Base interactions energy: -251.975 where: short stacking energy: -89.349 Base-Backbone interact. energy: -2.447 local terms energy: -109.122412 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -12.685 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: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -539.656382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.656382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.576053 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.244 local terms energy: -158.582693 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 5.920 (S_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: 49 Temperature: 0.950000 Total energy: -523.652823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.652823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.559263 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.186 local terms energy: -153.408875 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 5.906 (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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -521.154735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.154735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.075841 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.883 local terms energy: -149.793717 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -40.079 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -520.364304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.364304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.312141 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -146.414 Base-Backbone interact. energy: 1.302 local terms energy: -152.947868 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -39.044 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: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -501.113728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.113728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275320 (E_RNA) where: Base-Base interactions energy: -353.227 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.393 local terms energy: -152.655871 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.992 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -450.909980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.909980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.955254 (E_RNA) where: Base-Base interactions energy: -309.246 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.104 local terms energy: -145.604718 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -437.492904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.492904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.584813 (E_RNA) where: Base-Base interactions energy: -303.430 where: short stacking energy: -133.672 Base-Backbone interact. energy: -0.985 local terms energy: -135.169907 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -420.253056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.253056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.532484 (E_RNA) where: Base-Base interactions energy: -299.444 where: short stacking energy: -120.552 Base-Backbone interact. energy: -0.800 local terms energy: -126.288608 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -424.403079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.403079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.174780 (E_RNA) where: Base-Base interactions energy: -314.728 where: short stacking energy: -124.376 Base-Backbone interact. energy: -0.839 local terms energy: -115.608080 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -36.120 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: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -357.139432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.139432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.021931 (E_RNA) where: Base-Base interactions energy: -240.681 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.096 local terms energy: -119.245077 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -24.232 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -538.913189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.913189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.852904 (E_RNA) where: Base-Base interactions energy: -382.246 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.432 local terms energy: -162.175683 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -40.265 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -529.865083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.865083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.062138 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.687 local terms energy: -161.342558 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -528.318394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.318394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.147263 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -157.967 Base-Backbone interact. energy: -1.201 local terms energy: -165.977003 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -513.384223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.384223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.521475 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.404 local terms energy: -149.129057 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 10.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -488.495562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.672600 (E_RNA) where: Base-Base interactions energy: -344.720 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.880 local terms energy: -148.072941 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -46.457 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -473.228033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.228033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.490255 (E_RNA) where: Base-Base interactions energy: -341.477 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.395 local terms energy: -138.618750 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -40.631 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: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -424.697324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.697324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.176285 (E_RNA) where: Base-Base interactions energy: -292.566 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.441 local terms energy: -134.168340 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -438.123172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.123172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.916547 (E_RNA) where: Base-Base interactions energy: -311.097 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.079 local terms energy: -135.741176 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 8.793 (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: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -365.563573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.563573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.105309 (E_RNA) where: Base-Base interactions energy: -250.083 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.200 local terms energy: -120.821976 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -20.890 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -363.814486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.814486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.009904 (E_RNA) where: Base-Base interactions energy: -252.887 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.307 local terms energy: -111.815322 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -534.914219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.914219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.292088 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.359 local terms energy: -159.451487 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -45.916 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -542.902993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.902993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683704 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.673 local terms energy: -154.624780 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -528.440411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.440411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.781570 (E_RNA) where: Base-Base interactions energy: -368.630 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.263 local terms energy: -162.888590 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -500.332104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.332104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.926913 (E_RNA) where: Base-Base interactions energy: -356.726 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.171 local terms energy: -147.029418 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.553 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -484.930249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.930249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.873106 (E_RNA) where: Base-Base interactions energy: -340.308 where: short stacking energy: -142.328 Base-Backbone interact. energy: 0.098 local terms energy: -149.663512 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -483.484748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.484748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.886265 (E_RNA) where: Base-Base interactions energy: -336.846 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.954 local terms energy: -151.086158 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -44.223 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -411.704694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.704694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.952477 (E_RNA) where: Base-Base interactions energy: -294.226 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.443 local terms energy: -118.283655 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -36.374 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -437.079845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.079845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.433934 (E_RNA) where: Base-Base interactions energy: -311.593 where: short stacking energy: -137.531 Base-Backbone interact. energy: -0.274 local terms energy: -132.566438 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -34.580 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: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -353.660065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.660065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328243 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -98.273 Base-Backbone interact. energy: -1.190 local terms energy: -100.242677 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -9.134 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: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -374.390069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.292849 (E_RNA) where: Base-Base interactions energy: -272.030 where: short stacking energy: -100.625 Base-Backbone interact. energy: -0.925 local terms energy: -102.337549 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -539.568997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.568997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590703 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.098 local terms energy: -157.534326 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.617 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -520.130665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.130665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.153774 (E_RNA) where: Base-Base interactions energy: -365.228 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.258 local terms energy: -161.667887 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.864 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -514.739805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.739805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.798471 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.119 local terms energy: -153.629488 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.045 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: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -502.526567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.526567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.690309 (E_RNA) where: Base-Base interactions energy: -357.993 where: short stacking energy: -156.512 Base-Backbone interact. energy: 1.540 local terms energy: -151.236573 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -481.424268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.424268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.391125 (E_RNA) where: Base-Base interactions energy: -343.785 where: short stacking energy: -146.663 Base-Backbone interact. energy: 0.251 local terms energy: -141.857206 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 3.967 (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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -468.518204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.518204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.691907 (E_RNA) where: Base-Base interactions energy: -321.479 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.986 local terms energy: -152.227717 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -439.027615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.027615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.529499 (E_RNA) where: Base-Base interactions energy: -321.084 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.629 local terms energy: -122.815534 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -33.922 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -409.214222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.214222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.721140 (E_RNA) where: Base-Base interactions energy: -273.192 where: short stacking energy: -117.976 Base-Backbone interact. energy: -0.376 local terms energy: -138.153036 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -422.573895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.573895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.577608 (E_RNA) where: Base-Base interactions energy: -302.285 where: short stacking energy: -126.488 Base-Backbone interact. energy: -0.147 local terms energy: -129.145851 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -377.977480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.977480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.520936 (E_RNA) where: Base-Base interactions energy: -257.138 where: short stacking energy: -105.475 Base-Backbone interact. energy: -0.076 local terms energy: -122.306540 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 1.543 (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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -539.915781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.915781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099929 (E_RNA) where: Base-Base interactions energy: -387.444 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.015 local terms energy: -158.640536 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -45.774 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: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -529.479520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.479520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.846403 (E_RNA) where: Base-Base interactions energy: -364.426 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.903 local terms energy: -172.517555 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 8.367 (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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -517.302785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.302785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.465065 (E_RNA) where: Base-Base interactions energy: -360.827 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.240 local terms energy: -162.398034 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -495.370978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.370978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.579374 (E_RNA) where: Base-Base interactions energy: -356.403 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.133 local terms energy: -144.044125 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -43.343 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: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -476.086233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.086233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.065454 (E_RNA) where: Base-Base interactions energy: -324.475 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.777 local terms energy: -156.813487 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -38.458 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: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -458.481387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.472514 (E_RNA) where: Base-Base interactions energy: -329.087 where: short stacking energy: -134.186 Base-Backbone interact. energy: 2.541 local terms energy: -139.926183 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -467.036906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.036906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.804694 (E_RNA) where: Base-Base interactions energy: -335.756 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.784 local terms energy: -137.264274 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -44.146 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -419.158919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.158919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.304879 (E_RNA) where: Base-Base interactions energy: -308.370 where: short stacking energy: -120.579 Base-Backbone interact. energy: -1.507 local terms energy: -110.428361 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -36.671 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: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -395.214724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.214724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.600895 (E_RNA) where: Base-Base interactions energy: -272.121 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.736 local terms energy: -123.743410 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -400.474727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.474727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.523289 (E_RNA) where: Base-Base interactions energy: -275.318 where: short stacking energy: -116.219 Base-Backbone interact. energy: 0.069 local terms energy: -130.273509 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -39.413 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: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -539.887685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042234 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.671 local terms energy: -169.189590 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -519.373380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.373380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.524283 (E_RNA) where: Base-Base interactions energy: -366.204 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.295 local terms energy: -158.024630 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.016 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: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -508.006803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.006803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.345318 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.447 local terms energy: -144.204982 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -46.983 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: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -488.056912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.056912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011387 (E_RNA) where: Base-Base interactions energy: -346.617 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.168 local terms energy: -148.226287 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 6.954 (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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -482.719486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.719486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.092969 (E_RNA) where: Base-Base interactions energy: -339.577 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.351 local terms energy: -149.164501 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -37.195 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -462.824356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.824356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.548512 (E_RNA) where: Base-Base interactions energy: -324.450 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.003 local terms energy: -143.095305 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. 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: -414.154633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.154633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.456398 (E_RNA) where: Base-Base interactions energy: -295.833 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.672 local terms energy: -118.951257 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 1.302 (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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -443.952549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.952549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.069872 (E_RNA) where: Base-Base interactions energy: -304.230 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.358 local terms energy: -146.482262 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -386.744909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.744909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.138063 (E_RNA) where: Base-Base interactions energy: -259.305 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.897 local terms energy: -128.935609 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -29.854 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -360.751754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.751754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.458548 (E_RNA) where: Base-Base interactions energy: -251.370 where: short stacking energy: -105.502 Base-Backbone interact. energy: -1.328 local terms energy: -111.759804 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -20.074 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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -540.613956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.613956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.169448 (E_RNA) where: Base-Base interactions energy: -379.373 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.406 local terms energy: -165.390026 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.258 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -527.292489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.292489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.832519 (E_RNA) where: Base-Base interactions energy: -368.948 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.005 local terms energy: -163.878634 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.486 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -507.793650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096811 (E_RNA) where: Base-Base interactions energy: -357.207 where: short stacking energy: -149.288 Base-Backbone interact. energy: -1.638 local terms energy: -154.252016 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 5.303 (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: 55 Temperature: 1.050000 Total energy: -501.748958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.748958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.728203 (E_RNA) where: Base-Base interactions energy: -359.237 where: short stacking energy: -157.160 Base-Backbone interact. energy: 1.643 local terms energy: -148.134134 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.021 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -494.824289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.824289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.816431 (E_RNA) where: Base-Base interactions energy: -342.730 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.278 local terms energy: -156.807715 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 4.992 (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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -482.437023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.437023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099420 (E_RNA) where: Base-Base interactions energy: -336.019 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.520 local terms energy: -151.559931 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. 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: -451.890621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.890621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.171547 (E_RNA) where: Base-Base interactions energy: -313.611 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.731 local terms energy: -142.828982 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -36.731 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -423.913878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.913878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.167575 (E_RNA) where: Base-Base interactions energy: -300.455 where: short stacking energy: -119.381 Base-Backbone interact. energy: 0.738 local terms energy: -129.451251 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -33.909 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: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -429.177769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.177769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.861207 (E_RNA) where: Base-Base interactions energy: -297.586 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.628 local terms energy: -137.646870 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -33.271 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: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -337.931494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.931494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.180691 (E_RNA) where: Base-Base interactions energy: -224.757 where: short stacking energy: -98.877 Base-Backbone interact. energy: -1.272 local terms energy: -118.151128 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -543.758742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.758742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276339 (E_RNA) where: Base-Base interactions energy: -385.740 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.756 local terms energy: -163.780058 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -50.075 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: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -536.296150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880251 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.174 local terms energy: -159.969748 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 4.584 (S_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: -519.727369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.727369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.357369 (E_RNA) where: Base-Base interactions energy: -369.382 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.286 local terms energy: -156.689858 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -41.073 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -497.500847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.500847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.552327 (E_RNA) where: Base-Base interactions energy: -352.158 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.014 local terms energy: -153.380154 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -46.997 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: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -506.978667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.606190 (E_RNA) where: Base-Base interactions energy: -354.811 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.411 local terms energy: -157.384839 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.617 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -477.061666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.061666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.802068 (E_RNA) where: Base-Base interactions energy: -339.786 where: short stacking energy: -142.134 Base-Backbone interact. energy: 0.906 local terms energy: -144.922160 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -38.785 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: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -450.371871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.737351 (E_RNA) where: Base-Base interactions energy: -317.864 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.159 local terms energy: -138.714266 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -38.859 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: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -441.725074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.725074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.993250 (E_RNA) where: Base-Base interactions energy: -315.658 where: short stacking energy: -136.223 Base-Backbone interact. energy: -0.477 local terms energy: -131.857545 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 6.268 (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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -427.096666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.096666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.914767 (E_RNA) where: Base-Base interactions energy: -306.596 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.272 local terms energy: -128.046615 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 7.818 (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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -345.235140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.235140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.782348 (E_RNA) where: Base-Base interactions energy: -256.792 where: short stacking energy: -91.992 Base-Backbone interact. energy: -1.751 local terms energy: -91.239640 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -9.707 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -540.751134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.751134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.429062 (E_RNA) where: Base-Base interactions energy: -385.981 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.175 local terms energy: -161.272888 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -43.510 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: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -538.044901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.217436 (E_RNA) where: Base-Base interactions energy: -377.300 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.524 local terms energy: -167.393463 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 7.173 (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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -522.863781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.863781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.976421 (E_RNA) where: Base-Base interactions energy: -366.041 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.199 local terms energy: -161.736344 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.110 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -505.597643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.597643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.431435 (E_RNA) where: Base-Base interactions energy: -350.628 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.154 local terms energy: -159.648970 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -43.984 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: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -486.215113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.215113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.169412 (E_RNA) where: Base-Base interactions energy: -338.755 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.089 local terms energy: -151.325166 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 3.954 (S_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: 57 Temperature: 1.150000 Total energy: -469.302442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.302442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.621877 (E_RNA) where: Base-Base interactions energy: -340.939 where: short stacking energy: -124.954 Base-Backbone interact. energy: -1.110 local terms energy: -133.572997 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -445.774157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.774157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.325227 (E_RNA) where: Base-Base interactions energy: -310.344 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.868 local terms energy: -142.114043 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -30.218 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -442.094381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.094381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.147500 (E_RNA) where: Base-Base interactions energy: -299.216 where: short stacking energy: -127.093 Base-Backbone interact. energy: -0.025 local terms energy: -148.907051 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -39.360 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: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -409.493355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.493355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.801370 (E_RNA) where: Base-Base interactions energy: -291.760 where: short stacking energy: -126.358 Base-Backbone interact. energy: -0.157 local terms energy: -122.884208 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -356.663808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.663808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.103700 (E_RNA) where: Base-Base interactions energy: -235.359 where: short stacking energy: -114.242 Base-Backbone interact. energy: -0.505 local terms energy: -127.240192 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -31.071 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -531.021827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.021827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165579 (E_RNA) where: Base-Base interactions energy: -370.138 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.773 local terms energy: -165.254482 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.509 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -532.150552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.150552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.804050 (E_RNA) where: Base-Base interactions energy: -379.109 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.122 local terms energy: -159.572776 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -46.633 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -513.011615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.011615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.869304 (E_RNA) where: Base-Base interactions energy: -370.400 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.158 local terms energy: -148.310469 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -47.061 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -507.666579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.666579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.019890 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.383 local terms energy: -145.815827 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -42.176 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: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -499.771078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.771078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108907 (E_RNA) where: Base-Base interactions energy: -355.667 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.038 local terms energy: -149.404041 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -463.886548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.886548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.108696 (E_RNA) where: Base-Base interactions energy: -323.980 where: short stacking energy: -136.050 Base-Backbone interact. energy: 0.933 local terms energy: -148.061212 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 7.222 (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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -456.732214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.732214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.169729 (E_RNA) where: Base-Base interactions energy: -321.868 where: short stacking energy: -149.307 Base-Backbone interact. energy: -0.011 local terms energy: -140.290334 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -39.858 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: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -434.455984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.455984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.442862 (E_RNA) where: Base-Base interactions energy: -316.152 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.849 local terms energy: -121.442382 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -32.315 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: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -415.412198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.412198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.017391 (E_RNA) where: Base-Base interactions energy: -300.213 where: short stacking energy: -127.392 Base-Backbone interact. energy: -0.053 local terms energy: -116.751149 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -37.414 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: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -357.489052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.489052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.804802 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -114.998 Base-Backbone interact. energy: -0.387 local terms energy: -116.791247 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -25.980 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -540.906660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.906660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.857721 (E_RNA) where: Base-Base interactions energy: -385.030 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.730 local terms energy: -160.097918 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -45.948 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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -543.753461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.753461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.533881 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -160.263 Base-Backbone interact. energy: -1.837 local terms energy: -161.404650 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -527.676212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.676212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.373699 (E_RNA) where: Base-Base interactions energy: -368.329 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.174 local terms energy: -166.871214 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -44.094 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -499.107885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.697391 (E_RNA) where: Base-Base interactions energy: -346.978 where: short stacking energy: -139.988 Base-Backbone interact. energy: -1.030 local terms energy: -158.689893 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -46.903 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: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -507.165775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.165775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.169806 (E_RNA) where: Base-Base interactions energy: -363.239 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.380 local terms energy: -151.551541 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -46.944 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -466.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.067911 (E_RNA) where: Base-Base interactions energy: -316.128 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.136 local terms energy: -156.804484 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -44.964 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -424.859962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.859962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.196124 (E_RNA) where: Base-Base interactions energy: -297.416 where: short stacking energy: -125.295 Base-Backbone interact. energy: -1.047 local terms energy: -128.733578 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -31.825 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -408.413233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.413233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.069693 (E_RNA) where: Base-Base interactions energy: -277.473 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.028 local terms energy: -132.568855 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 1.656 (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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -429.918317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.918317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.013838 (E_RNA) where: Base-Base interactions energy: -300.879 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.089 local terms energy: -138.045874 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -368.689850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.689850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.925795 (E_RNA) where: Base-Base interactions energy: -266.931 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.360 local terms energy: -105.634884 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -536.185132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.185132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.614047 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.657 local terms energy: -153.924210 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -42.073 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -524.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293372 (E_RNA) where: Base-Base interactions energy: -376.303 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.704 local terms energy: -153.286488 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -42.360 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: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -523.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792566 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.087 local terms energy: -153.155471 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -45.690 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: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -510.575162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.575162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.969993 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.090 local terms energy: -157.716120 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -43.927 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -488.448050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.448050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.367307 (E_RNA) where: Base-Base interactions energy: -335.512 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.242 local terms energy: -159.613369 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -50.836 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: 60 Temperature: 1.150000 Total energy: -493.102621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.102621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.580272 (E_RNA) where: Base-Base interactions energy: -348.508 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.235 local terms energy: -149.836765 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -43.684 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -405.293869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.293869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.665568 (E_RNA) where: Base-Base interactions energy: -267.172 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.142 local terms energy: -141.351210 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -445.952979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.952979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.775264 (E_RNA) where: Base-Base interactions energy: -315.795 where: short stacking energy: -132.553 Base-Backbone interact. energy: -0.363 local terms energy: -133.617262 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. 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: -426.814894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.814894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.055713 (E_RNA) where: Base-Base interactions energy: -308.160 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.007 local terms energy: -122.888594 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -38.061 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -361.934628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.934628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.571779 (E_RNA) where: Base-Base interactions energy: -241.738 where: short stacking energy: -98.713 Base-Backbone interact. energy: -1.060 local terms energy: -122.774157 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -537.032601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.032601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546224 (E_RNA) where: Base-Base interactions energy: -376.538 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.509 local terms energy: -165.499562 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 5.514 (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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -528.197039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.197039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436435 (E_RNA) where: Base-Base interactions energy: -375.466 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.110 local terms energy: -159.860175 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -45.731 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -522.932802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.932802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211793 (E_RNA) where: Base-Base interactions energy: -369.447 where: short stacking energy: -151.156 Base-Backbone interact. energy: -0.593 local terms energy: -157.171583 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -499.365457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.365457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.564013 (E_RNA) where: Base-Base interactions energy: -358.754 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.011 local terms energy: -148.798352 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -484.330971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.330971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.460462 (E_RNA) where: Base-Base interactions energy: -340.576 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.096 local terms energy: -148.788992 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -38.854 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: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -476.691856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.769146 (E_RNA) where: Base-Base interactions energy: -335.466 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.076 local terms energy: -147.227434 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 6.077 (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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -428.238168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.238168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.854484 (E_RNA) where: Base-Base interactions energy: -306.539 where: short stacking energy: -124.652 Base-Backbone interact. energy: 2.102 local terms energy: -126.418282 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -430.311407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.311407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.149011 (E_RNA) where: Base-Base interactions energy: -304.176 where: short stacking energy: -130.116 Base-Backbone interact. energy: -0.658 local terms energy: -128.315023 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. 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: -427.157360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.157360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.730101 (E_RNA) where: Base-Base interactions energy: -301.756 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.416 local terms energy: -131.558289 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 6.573 (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: 61 Temperature: 1.350000 Total energy: -350.172010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.172010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.471521 (E_RNA) where: Base-Base interactions energy: -244.957 where: short stacking energy: -104.931 Base-Backbone interact. energy: -0.298 local terms energy: -111.216164 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -25.935 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -542.535057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.535057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807856 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.185 local terms energy: -164.123661 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -42.035 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -539.444796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.444796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.925112 (E_RNA) where: Base-Base interactions energy: -385.591 where: short stacking energy: -160.076 Base-Backbone interact. energy: 0.813 local terms energy: -159.147324 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.122 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: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -529.468328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.468328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729962 (E_RNA) where: Base-Base interactions energy: -383.204 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.225 local terms energy: -153.300974 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -46.293 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -510.954769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.954769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.513877 (E_RNA) where: Base-Base interactions energy: -358.544 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.090 local terms energy: -156.880622 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.645 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -480.430207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.430207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.118352 (E_RNA) where: Base-Base interactions energy: -329.975 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.114 local terms energy: -156.029349 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.453 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: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -454.792943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.792943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.644931 (E_RNA) where: Base-Base interactions energy: -315.727 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.495 local terms energy: -140.422656 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 1.852 (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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -443.384838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.983810 (E_RNA) where: Base-Base interactions energy: -305.820 where: short stacking energy: -129.921 Base-Backbone interact. energy: -1.499 local terms energy: -143.664383 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 7.599 (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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -441.666776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.666776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.105679 (E_RNA) where: Base-Base interactions energy: -307.879 where: short stacking energy: -137.043 Base-Backbone interact. energy: 0.980 local terms energy: -136.206855 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -38.976 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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -403.644386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.644386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.929472 (E_RNA) where: Base-Base interactions energy: -287.441 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.234 local terms energy: -122.254672 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -27.621 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: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -370.532182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.532182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.195072 (E_RNA) where: Base-Base interactions energy: -254.771 where: short stacking energy: -107.556 Base-Backbone interact. energy: -0.850 local terms energy: -116.574250 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -545.553012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.553012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107737 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.036 local terms energy: -175.526596 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.483 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -544.517219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.517219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739593 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.061 local terms energy: -159.184711 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -47.134 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -517.226242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.226242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446899 (E_RNA) where: Base-Base interactions energy: -367.082 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.821 local terms energy: -155.543772 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -42.158 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -493.856385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.856385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975738 (E_RNA) where: Base-Base interactions energy: -350.473 where: short stacking energy: -140.464 Base-Backbone interact. energy: -0.047 local terms energy: -151.455904 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -478.029555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.029555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.628367 (E_RNA) where: Base-Base interactions energy: -335.453 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.306 local terms energy: -146.869226 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -480.019515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.019515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.960497 (E_RNA) where: Base-Base interactions energy: -338.839 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.257 local terms energy: -147.864808 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -44.406 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: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -434.929815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.929815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.513704 (E_RNA) where: Base-Base interactions energy: -307.877 where: short stacking energy: -124.457 Base-Backbone interact. energy: -0.522 local terms energy: -128.114388 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -423.483929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.483929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.751605 (E_RNA) where: Base-Base interactions energy: -300.881 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.198 local terms energy: -126.673297 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 4.268 (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: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -369.511143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.511143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.711939 (E_RNA) where: Base-Base interactions energy: -263.276 where: short stacking energy: -107.615 Base-Backbone interact. energy: -1.903 local terms energy: -107.533362 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -26.626 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: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -353.615546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.615546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.384234 (E_RNA) where: Base-Base interactions energy: -247.862 where: short stacking energy: -89.455 Base-Backbone interact. energy: -0.023 local terms energy: -106.499594 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -536.977769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.977769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.805982 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.871 local terms energy: -165.067781 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 5.828 (S_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: 64 Temperature: 0.950000 Total energy: -541.730529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.730529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556538 (E_RNA) where: Base-Base interactions energy: -378.673 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.112 local terms energy: -168.771382 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -46.465 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -520.516141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.647935 (E_RNA) where: Base-Base interactions energy: -374.363 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.302 local terms energy: -150.982207 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -486.472029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.472029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.953135 (E_RNA) where: Base-Base interactions energy: -332.651 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.235 local terms energy: -160.066388 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -483.839025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.839025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525381 (E_RNA) where: Base-Base interactions energy: -338.664 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.588 local terms energy: -150.273709 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -439.367276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.367276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.247849 (E_RNA) where: Base-Base interactions energy: -304.904 where: short stacking energy: -122.756 Base-Backbone interact. energy: -0.745 local terms energy: -140.598802 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -39.945 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -433.075205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.075205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.508726 (E_RNA) where: Base-Base interactions energy: -311.699 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.481 local terms energy: -126.328951 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 5.434 (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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -431.450162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.450162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.626192 (E_RNA) where: Base-Base interactions energy: -309.935 where: short stacking energy: -130.612 Base-Backbone interact. energy: -2.699 local terms energy: -120.991574 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -392.439987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.439987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.427035 (E_RNA) where: Base-Base interactions energy: -271.693 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.745 local terms energy: -122.988830 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -324.905171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.905171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.700483 (E_RNA) where: Base-Base interactions energy: -228.551 where: short stacking energy: -92.424 Base-Backbone interact. energy: 0.222 local terms energy: -102.371329 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -11.989 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: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -537.518629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.518629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.328245 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -141.632 Base-Backbone interact. energy: 0.343 local terms energy: -166.063853 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -46.763 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -533.222338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.222338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.106424 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -158.961 Base-Backbone interact. energy: 0.413 local terms energy: -160.730533 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -43.234 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -511.225505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.225505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.814601 (E_RNA) where: Base-Base interactions energy: -356.990 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.731 local terms energy: -160.093713 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 6.589 (S_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: -483.933092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.933092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.143022 (E_RNA) where: Base-Base interactions energy: -337.868 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.813 local terms energy: -148.461681 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 3.210 (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: 65 Temperature: 1.100000 Total energy: -473.254368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.254368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.579587 (E_RNA) where: Base-Base interactions energy: -325.719 where: short stacking energy: -131.379 Base-Backbone interact. energy: -1.061 local terms energy: -152.800256 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -40.931 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: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -455.870321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.870321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.732448 (E_RNA) where: Base-Base interactions energy: -332.273 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.937 local terms energy: -129.522599 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. 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: -444.709138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.709138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.247675 (E_RNA) where: Base-Base interactions energy: -323.273 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.391 local terms energy: -129.583686 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -31.624 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -392.868071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.868071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.658174 (E_RNA) where: Base-Base interactions energy: -273.289 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.563 local terms energy: -121.806527 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -31.300 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -398.617037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.617037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.180734 (E_RNA) where: Base-Base interactions energy: -271.174 where: short stacking energy: -115.533 Base-Backbone interact. energy: 0.286 local terms energy: -130.292251 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -31.306 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: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -350.570761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.570761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.767464 (E_RNA) where: Base-Base interactions energy: -234.981 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.815 local terms energy: -118.971119 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -541.679546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.679546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.299891 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.425 local terms energy: -162.246698 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.790 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -526.479587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.479587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922055 (E_RNA) where: Base-Base interactions energy: -365.543 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.387 local terms energy: -165.991431 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -49.044 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -516.792231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451274 (E_RNA) where: Base-Base interactions energy: -368.286 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.612 local terms energy: -153.552800 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -45.076 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -488.407569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.407569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.536320 (E_RNA) where: Base-Base interactions energy: -340.072 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.588 local terms energy: -151.876318 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 4.129 (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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -496.019578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.019578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.787433 (E_RNA) where: Base-Base interactions energy: -356.532 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.176 local terms energy: -146.079311 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -40.703 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -458.574627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.574627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.372490 (E_RNA) where: Base-Base interactions energy: -316.022 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.094 local terms energy: -149.257395 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 6.798 (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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -443.017969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.017969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.457325 (E_RNA) where: Base-Base interactions energy: -315.460 where: short stacking energy: -132.775 Base-Backbone interact. energy: 0.353 local terms energy: -130.349670 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -382.623437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.623437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.612386 (E_RNA) where: Base-Base interactions energy: -264.398 where: short stacking energy: -111.812 Base-Backbone interact. energy: -1.403 local terms energy: -117.811616 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -414.393451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.331990 (E_RNA) where: Base-Base interactions energy: -289.376 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.552 local terms energy: -125.403981 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -352.706109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.706109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.155229 (E_RNA) where: Base-Base interactions energy: -245.819 where: short stacking energy: -101.744 Base-Backbone interact. energy: -1.092 local terms energy: -110.243367 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -26.387 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: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -537.516546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.619728 (E_RNA) where: Base-Base interactions energy: -388.734 where: short stacking energy: -155.374 Base-Backbone interact. energy: 0.141 local terms energy: -154.026470 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 5.103 (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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -540.851085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590824 (E_RNA) where: Base-Base interactions energy: -378.607 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.425 local terms energy: -166.558689 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. 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: -528.532098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.532098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.446419 (E_RNA) where: Base-Base interactions energy: -378.623 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.064 local terms energy: -155.759267 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -45.258 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: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -486.654495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.654495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.506026 (E_RNA) where: Base-Base interactions energy: -338.787 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.386 local terms energy: -153.332302 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -488.381715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.381715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.288715 (E_RNA) where: Base-Base interactions energy: -361.374 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.166 local terms energy: -132.748391 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 5.907 (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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -452.932081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.932081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.237615 (E_RNA) where: Base-Base interactions energy: -329.800 where: short stacking energy: -125.999 Base-Backbone interact. energy: -0.413 local terms energy: -126.024763 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -466.475402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.475402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.903681 (E_RNA) where: Base-Base interactions energy: -332.399 where: short stacking energy: -139.418 Base-Backbone interact. energy: -2.050 local terms energy: -138.454149 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -39.088 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: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -406.975242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.975242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.232867 (E_RNA) where: Base-Base interactions energy: -276.305 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.039 local terms energy: -131.889036 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -373.440965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.440965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.380154 (E_RNA) where: Base-Base interactions energy: -251.704 where: short stacking energy: -105.982 Base-Backbone interact. energy: -1.317 local terms energy: -122.359630 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -26.843 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -345.150639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.150639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.277321 (E_RNA) where: Base-Base interactions energy: -227.340 where: short stacking energy: -98.458 Base-Backbone interact. energy: 1.400 local terms energy: -123.336912 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -27.417 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: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -540.807731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.807731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.545287 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.766 local terms energy: -168.441171 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -47.730 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -526.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.710396 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.397 local terms energy: -159.347861 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.592 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -526.221637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.221637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.565390 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.357 local terms energy: -160.437815 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -492.530524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.530524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299111 (E_RNA) where: Base-Base interactions energy: -346.128 where: short stacking energy: -141.779 Base-Backbone interact. energy: -1.694 local terms energy: -149.477484 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 4.769 (S_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: 68 Temperature: 1.100000 Total energy: -464.153228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.153228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.053561 (E_RNA) where: Base-Base interactions energy: -329.940 where: short stacking energy: -128.962 Base-Backbone interact. energy: 0.129 local terms energy: -139.242162 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 4.900 (S_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: 68 Temperature: 1.150000 Total energy: -453.198509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.198509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.320066 (E_RNA) where: Base-Base interactions energy: -323.912 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.163 local terms energy: -136.245534 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -445.265023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.265023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.098790 (E_RNA) where: Base-Base interactions energy: -317.558 where: short stacking energy: -132.804 Base-Backbone interact. energy: -0.042 local terms energy: -135.499082 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -37.575 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -404.046623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.046623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.934145 (E_RNA) where: Base-Base interactions energy: -281.528 where: short stacking energy: -115.446 Base-Backbone interact. energy: -0.860 local terms energy: -123.546559 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -33.541 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -375.828901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.828901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.246818 (E_RNA) where: Base-Base interactions energy: -268.298 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.565 local terms energy: -108.383102 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -337.124891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.124891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.932599 (E_RNA) where: Base-Base interactions energy: -242.573 where: short stacking energy: -99.028 Base-Backbone interact. energy: 0.524 local terms energy: -102.883330 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -549.574400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.574400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792737 (E_RNA) where: Base-Base interactions energy: -389.469 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.494 local terms energy: -165.830476 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -45.392 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -520.899657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.899657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.719768 (E_RNA) where: Base-Base interactions energy: -364.668 where: short stacking energy: -150.004 Base-Backbone interact. energy: -1.380 local terms energy: -160.672462 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -45.889 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -521.451313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.451313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.204894 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.281 local terms energy: -145.779970 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -42.849 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -487.261794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.261794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.690459 (E_RNA) where: Base-Base interactions energy: -340.088 where: short stacking energy: -150.000 Base-Backbone interact. energy: -1.827 local terms energy: -151.775342 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -43.645 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -478.829583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276885 (E_RNA) where: Base-Base interactions energy: -340.860 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.218 local terms energy: -141.199713 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 3.447 (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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -487.272649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.272649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.226919 (E_RNA) where: Base-Base interactions energy: -349.805 where: short stacking energy: -146.844 Base-Backbone interact. energy: -0.162 local terms energy: -142.259256 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -45.394 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -437.611279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.611279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.912070 (E_RNA) where: Base-Base interactions energy: -299.817 where: short stacking energy: -123.970 Base-Backbone interact. energy: 0.803 local terms energy: -143.897739 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -38.534 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: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -410.428895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.428895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.307624 (E_RNA) where: Base-Base interactions energy: -282.474 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.258 local terms energy: -130.575084 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -360.526790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.526790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.649027 (E_RNA) where: Base-Base interactions energy: -243.180 where: short stacking energy: -108.350 Base-Backbone interact. energy: -1.442 local terms energy: -119.027472 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -24.467 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: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -326.565303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.565303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.438569 (E_RNA) where: Base-Base interactions energy: -218.433 where: short stacking energy: -86.347 Base-Backbone interact. energy: -0.847 local terms energy: -112.158629 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -22.476 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -549.208342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.208342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654516 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.471 local terms energy: -159.578551 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.755 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: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -539.262726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.619381 (E_RNA) where: Base-Base interactions energy: -378.180 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.769 local terms energy: -165.670885 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -48.794 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: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -527.165851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.165851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.467938 (E_RNA) where: Base-Base interactions energy: -368.272 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.276 local terms energy: -162.920320 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -482.514515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.514515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.306460 (E_RNA) where: Base-Base interactions energy: -332.186 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.617 local terms energy: -154.503119 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 4.792 (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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -483.716147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.716147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.702769 (E_RNA) where: Base-Base interactions energy: -349.197 where: short stacking energy: -152.538 Base-Backbone interact. energy: 1.021 local terms energy: -141.526474 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 5.987 (S_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: 70 Temperature: 1.150000 Total energy: -459.497211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.497211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.767889 (E_RNA) where: Base-Base interactions energy: -328.383 where: short stacking energy: -142.251 Base-Backbone interact. energy: -1.188 local terms energy: -136.196750 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -39.954 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -454.680290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.680290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.900730 (E_RNA) where: Base-Base interactions energy: -320.774 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.008 local terms energy: -139.118504 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -422.391114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.391114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.232945 (E_RNA) where: Base-Base interactions energy: -296.899 where: short stacking energy: -123.797 Base-Backbone interact. energy: 1.354 local terms energy: -129.688185 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 2.842 (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: 70 Temperature: 1.300000 Total energy: -362.759648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.759648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.620618 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -107.612 Base-Backbone interact. energy: -0.631 local terms energy: -128.187592 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 4.861 (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: 70 Temperature: 1.350000 Total energy: -323.269384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.269384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.372649 (E_RNA) where: Base-Base interactions energy: -221.862 where: short stacking energy: -94.268 Base-Backbone interact. energy: -1.205 local terms energy: -105.305409 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -552.351435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.516073 (E_RNA) where: Base-Base interactions energy: -394.822 where: short stacking energy: -158.570 Base-Backbone interact. energy: -1.422 local terms energy: -162.272438 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -543.361867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.084142 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.209 local terms energy: -157.256097 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.052 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: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -526.128834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.128834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.392357 (E_RNA) where: Base-Base interactions energy: -379.828 where: short stacking energy: -150.246 Base-Backbone interact. energy: 2.117 local terms energy: -155.681334 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -489.709653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.709653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.363246 (E_RNA) where: Base-Base interactions energy: -342.377 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.784 local terms energy: -151.202590 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 4.654 (S_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: 71 Temperature: 1.100000 Total energy: -493.105846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.105846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.522222 (E_RNA) where: Base-Base interactions energy: -352.924 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.180 local terms energy: -147.417458 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -485.195562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049184 (E_RNA) where: Base-Base interactions energy: -342.612 where: short stacking energy: -148.765 Base-Backbone interact. energy: 0.721 local terms energy: -147.158191 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 3.854 (S_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: 71 Temperature: 1.200000 Total energy: -466.657792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.657792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.684375 (E_RNA) where: Base-Base interactions energy: -335.355 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.109 local terms energy: -135.219747 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -40.162 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -430.659319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.659319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.385273 (E_RNA) where: Base-Base interactions energy: -296.867 where: short stacking energy: -124.332 Base-Backbone interact. energy: -1.448 local terms energy: -133.069736 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -364.363380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.363380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.209909 (E_RNA) where: Base-Base interactions energy: -253.769 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.377 local terms energy: -116.063910 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. 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: -329.457736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.457736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.460725 (E_RNA) where: Base-Base interactions energy: -222.249 where: short stacking energy: -85.477 Base-Backbone interact. energy: -0.649 local terms energy: -109.562742 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -535.314494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.314494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.259768 (E_RNA) where: Base-Base interactions energy: -377.080 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.044 local terms energy: -163.135816 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 4.945 (S_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: 72 Temperature: 0.950000 Total energy: -536.990181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.714445 (E_RNA) where: Base-Base interactions energy: -382.965 where: short stacking energy: -157.273 Base-Backbone interact. energy: 0.482 local terms energy: -161.231387 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 6.724 (S_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: 72 Temperature: 1.000000 Total energy: -512.607328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.607328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116831 (E_RNA) where: Base-Base interactions energy: -360.904 where: short stacking energy: -153.353 Base-Backbone interact. energy: 1.320 local terms energy: -158.533225 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -45.795 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: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -491.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.481973 (E_RNA) where: Base-Base interactions energy: -348.303 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.207 local terms energy: -150.972304 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 7.874 (S_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: 72 Temperature: 1.100000 Total energy: -487.039619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.636663 (E_RNA) where: Base-Base interactions energy: -349.783 where: short stacking energy: -143.819 Base-Backbone interact. energy: -1.399 local terms energy: -143.454755 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 7.597 (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: 72 Temperature: 1.150000 Total energy: -465.786102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.786102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.295871 (E_RNA) where: Base-Base interactions energy: -326.737 where: short stacking energy: -131.430 Base-Backbone interact. energy: -0.012 local terms energy: -143.546583 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -37.571 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -457.507879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.507879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.497446 (E_RNA) where: Base-Base interactions energy: -320.533 where: short stacking energy: -133.973 Base-Backbone interact. energy: -1.674 local terms energy: -140.290603 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -428.331151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.550898 (E_RNA) where: Base-Base interactions energy: -291.830 where: short stacking energy: -129.461 Base-Backbone interact. energy: -0.149 local terms energy: -138.571822 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -31.908 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -360.642171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.642171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.625042 (E_RNA) where: Base-Base interactions energy: -238.167 where: short stacking energy: -104.927 Base-Backbone interact. energy: -0.303 local terms energy: -125.154919 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. 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: -335.502202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.502202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.152436 (E_RNA) where: Base-Base interactions energy: -249.689 where: short stacking energy: -107.692 Base-Backbone interact. energy: -0.549 local terms energy: -91.914602 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -9.224 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -17.490 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -543.306102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.306102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.259332 (E_RNA) where: Base-Base interactions energy: -390.685 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.315 local terms energy: -159.259752 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -46.375 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -519.965995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.965995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.245343 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.146 local terms energy: -160.103383 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -44.593 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -532.571001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.571001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.590898 (E_RNA) where: Base-Base interactions energy: -373.211 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.101 local terms energy: -164.279008 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.078 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -503.018148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.018148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.700369 (E_RNA) where: Base-Base interactions energy: -340.433 where: short stacking energy: -151.912 Base-Backbone interact. energy: -1.493 local terms energy: -166.774346 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -46.162 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -481.038286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.038286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.299367 (E_RNA) where: Base-Base interactions energy: -329.262 where: short stacking energy: -150.413 Base-Backbone interact. energy: 0.910 local terms energy: -158.948040 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -50.129 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: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -475.096737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.096737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.647597 (E_RNA) where: Base-Base interactions energy: -328.647 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.529 local terms energy: -151.471487 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -39.802 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -425.290601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.290601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.664279 (E_RNA) where: Base-Base interactions energy: -307.330 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.824 local terms energy: -120.510317 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -407.560659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.560659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.039809 (E_RNA) where: Base-Base interactions energy: -281.788 where: short stacking energy: -127.617 Base-Backbone interact. energy: -0.719 local terms energy: -127.533321 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 2.479 (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: 73 Temperature: 1.300000 Total energy: -349.834430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.834430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.169358 (E_RNA) where: Base-Base interactions energy: -235.924 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.161 local terms energy: -119.084873 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -25.089 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: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -328.759607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.759607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.663875 (E_RNA) where: Base-Base interactions energy: -219.667 where: short stacking energy: -81.384 Base-Backbone interact. energy: -0.498 local terms energy: -110.499208 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 1.904 (S_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: 74 Temperature: 0.900000 Total energy: -542.340076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.340076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.164883 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.419 local terms energy: -158.418311 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 7.825 (S_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: 74 Temperature: 0.950000 Total energy: -525.192200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.192200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.790139 (E_RNA) where: Base-Base interactions energy: -375.364 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.163 local terms energy: -156.262562 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -515.667794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.667794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.836335 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.078 local terms energy: -144.915267 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -44.150 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -496.487609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.487609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.323553 (E_RNA) where: Base-Base interactions energy: -354.246 where: short stacking energy: -142.224 Base-Backbone interact. energy: -0.624 local terms energy: -146.453144 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -465.197955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.197955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.828851 (E_RNA) where: Base-Base interactions energy: -327.104 where: short stacking energy: -138.768 Base-Backbone interact. energy: -1.092 local terms energy: -144.632782 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 7.631 (S_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: 74 Temperature: 1.150000 Total energy: -446.601892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.601892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.112827 (E_RNA) where: Base-Base interactions energy: -301.780 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.911 local terms energy: -148.421893 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -37.856 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -414.506088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.506088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.548220 (E_RNA) where: Base-Base interactions energy: -301.651 where: short stacking energy: -131.070 Base-Backbone interact. energy: -1.334 local terms energy: -114.562493 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 3.042 (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: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -420.793878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.793878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.750808 (E_RNA) where: Base-Base interactions energy: -272.441 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.604 local terms energy: -149.705953 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -355.008233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.008233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.979394 (E_RNA) where: Base-Base interactions energy: -251.914 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.051 local terms energy: -104.014592 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -18.961 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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -360.035855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.035855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.075353 (E_RNA) where: Base-Base interactions energy: -247.285 where: short stacking energy: -98.135 Base-Backbone interact. energy: 2.998 local terms energy: -122.788799 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -549.962690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.413037 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.140 local terms energy: -161.564104 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -45.878 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -533.780628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.780628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.391418 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.055 local terms energy: -161.863924 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -519.861108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.592189 (E_RNA) where: Base-Base interactions energy: -373.689 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.613 local terms energy: -151.289700 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -503.170223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.170223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.652209 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.537 local terms energy: -155.148346 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -51.239 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -481.406824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.406824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.001865 (E_RNA) where: Base-Base interactions energy: -342.216 where: short stacking energy: -135.187 Base-Backbone interact. energy: -0.192 local terms energy: -145.593956 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -41.391 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -438.004072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.004072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.778955 (E_RNA) where: Base-Base interactions energy: -312.523 where: short stacking energy: -126.783 Base-Backbone interact. energy: -0.745 local terms energy: -132.510702 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 7.775 (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: 75 Temperature: 1.200000 Total energy: -419.095810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.095810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.909654 (E_RNA) where: Base-Base interactions energy: -295.037 where: short stacking energy: -120.427 Base-Backbone interact. energy: -1.607 local terms energy: -124.266062 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 1.814 (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: 75 Temperature: 1.250000 Total energy: -427.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.875473 (E_RNA) where: Base-Base interactions energy: -289.408 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.143 local terms energy: -145.324179 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -34.380 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -344.150489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.150489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.346854 (E_RNA) where: Base-Base interactions energy: -236.915 where: short stacking energy: -99.049 Base-Backbone interact. energy: -1.014 local terms energy: -109.417413 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -326.099250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.099250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.487015 (E_RNA) where: Base-Base interactions energy: -236.207 where: short stacking energy: -87.534 Base-Backbone interact. energy: 1.906 local terms energy: -94.185600 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 2.388 (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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -557.741520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.741520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.222021 (E_RNA) where: Base-Base interactions energy: -396.362 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.080 local terms energy: -166.780294 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 5.481 (S_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: 76 Temperature: 0.950000 Total energy: -536.577421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.577421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.649067 (E_RNA) where: Base-Base interactions energy: -382.556 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.339 local terms energy: -160.753907 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -44.293 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: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -516.904097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.904097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.781515 (E_RNA) where: Base-Base interactions energy: -366.277 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.312 local terms energy: -154.192530 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 3.877 (S_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: 76 Temperature: 1.050000 Total energy: -480.034159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.034159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.112148 (E_RNA) where: Base-Base interactions energy: -343.164 where: short stacking energy: -147.947 Base-Backbone interact. energy: -0.047 local terms energy: -141.901355 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -37.499 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: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -467.641257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.641257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590948 (E_RNA) where: Base-Base interactions energy: -329.664 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.751 local terms energy: -143.176014 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -37.924 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -461.229061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.229061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.612341 (E_RNA) where: Base-Base interactions energy: -324.770 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.744 local terms energy: -142.097890 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -40.250 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: 76 Temperature: 1.200000 Total energy: -451.753148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.753148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.222335 (E_RNA) where: Base-Base interactions energy: -315.181 where: short stacking energy: -132.879 Base-Backbone interact. energy: 1.126 local terms energy: -144.167875 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -35.361 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: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -405.248748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.248748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.242557 (E_RNA) where: Base-Base interactions energy: -274.361 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.213 local terms energy: -132.668168 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -30.865 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: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -361.694640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.694640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.656404 (E_RNA) where: Base-Base interactions energy: -266.832 where: short stacking energy: -103.034 Base-Backbone interact. energy: -0.329 local terms energy: -99.495786 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -21.556 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -340.453913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.453913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.869767 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -97.651 Base-Backbone interact. energy: -1.152 local terms energy: -109.801157 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -541.245748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.245748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.328244 (E_RNA) where: Base-Base interactions energy: -384.680 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.323 local terms energy: -162.325629 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.582 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -528.745596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.745596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.749348 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.031 local terms energy: -140.795992 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -46.579 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: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -535.630884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.630884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.184832 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.386 local terms energy: -141.658666 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -42.349 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -483.657746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.657746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.271579 (E_RNA) where: Base-Base interactions energy: -344.009 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.380 local terms energy: -142.882086 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 3.614 (S_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: -479.982758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064496 (E_RNA) where: Base-Base interactions energy: -341.693 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.217 local terms energy: -142.154350 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -463.308847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.272680 (E_RNA) where: Base-Base interactions energy: -321.251 where: short stacking energy: -140.230 Base-Backbone interact. energy: 0.881 local terms energy: -148.902204 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -41.781 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -433.946455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.946455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.191632 (E_RNA) where: Base-Base interactions energy: -318.659 where: short stacking energy: -132.302 Base-Backbone interact. energy: 0.891 local terms energy: -125.423800 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -424.800734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.800734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.006116 (E_RNA) where: Base-Base interactions energy: -295.392 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.777 local terms energy: -135.836473 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -348.449394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.449394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.679611 (E_RNA) where: Base-Base interactions energy: -246.152 where: short stacking energy: -103.137 Base-Backbone interact. energy: -1.048 local terms energy: -103.480026 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -352.607773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.607773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.686919 (E_RNA) where: Base-Base interactions energy: -246.533 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.303 local terms energy: -113.850389 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -21.887 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -536.159801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.159801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.442949 (E_RNA) where: Base-Base interactions energy: -377.023 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.286 local terms energy: -165.133774 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.921 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -521.905098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.905098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.515355 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.171 local terms energy: -146.789281 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -540.631408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.631408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.958667 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.259 local terms energy: -164.437627 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -41.811 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: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -489.837767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.837767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.232457 (E_RNA) where: Base-Base interactions energy: -345.243 where: short stacking energy: -139.393 Base-Backbone interact. energy: -0.749 local terms energy: -151.240440 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -40.421 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -474.921151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.921151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.784106 (E_RNA) where: Base-Base interactions energy: -330.967 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.178 local terms energy: -150.639382 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 6.863 (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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -468.081245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.081245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.236784 (E_RNA) where: Base-Base interactions energy: -321.339 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.403 local terms energy: -154.494687 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -44.228 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: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -442.106953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.106953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.612405 (E_RNA) where: Base-Base interactions energy: -310.614 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.543 local terms energy: -132.455692 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.573 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: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -415.637720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.637720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.740196 (E_RNA) where: Base-Base interactions energy: -293.667 where: short stacking energy: -124.324 Base-Backbone interact. energy: -0.260 local terms energy: -127.812989 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -33.786 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -369.799033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.799033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.798999 (E_RNA) where: Base-Base interactions energy: -256.795 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.341 local terms energy: -115.662789 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -324.442988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.683624 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -96.509 Base-Backbone interact. energy: -1.028 local terms energy: -106.186903 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -14.428 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: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -535.340914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.340914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.089394 (E_RNA) where: Base-Base interactions energy: -373.560 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.538 local terms energy: -165.990901 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -46.107 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -538.363025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.363025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426560 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.399 local terms energy: -147.562948 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 6.064 (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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -523.919799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.919799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.831180 (E_RNA) where: Base-Base interactions energy: -372.918 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.975 local terms energy: -154.938044 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 4.911 (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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -505.232036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.232036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.413275 (E_RNA) where: Base-Base interactions energy: -356.355 where: short stacking energy: -139.365 Base-Backbone interact. energy: -1.350 local terms energy: -151.708287 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -486.452622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.452622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.690026 (E_RNA) where: Base-Base interactions energy: -346.036 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.126 local terms energy: -146.527633 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -463.198752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.198752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.181154 (E_RNA) where: Base-Base interactions energy: -318.919 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.315 local terms energy: -151.947284 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -43.333 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -428.228566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.228566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.835251 (E_RNA) where: Base-Base interactions energy: -287.140 where: short stacking energy: -125.280 Base-Backbone interact. energy: -0.215 local terms energy: -142.480271 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -39.570 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -429.891088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.891088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.442587 (E_RNA) where: Base-Base interactions energy: -307.465 where: short stacking energy: -128.722 Base-Backbone interact. energy: -0.601 local terms energy: -129.376770 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -35.901 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -373.185957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.185957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570643 (E_RNA) where: Base-Base interactions energy: -260.495 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.027 local terms energy: -114.048496 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -340.177191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.177191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.517275 (E_RNA) where: Base-Base interactions energy: -231.156 where: short stacking energy: -97.266 Base-Backbone interact. energy: 2.005 local terms energy: -115.365663 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -23.872 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -545.717092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.717092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647930 (E_RNA) where: Base-Base interactions energy: -384.012 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.324 local terms energy: -167.312392 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -45.622 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -522.666060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.666060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.278260 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.765 local terms energy: -151.497920 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -526.501909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.501909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.811020 (E_RNA) where: Base-Base interactions energy: -374.962 where: short stacking energy: -159.571 Base-Backbone interact. energy: 0.928 local terms energy: -156.777908 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -45.225 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -517.424745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.424745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.366486 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.728 local terms energy: -164.891684 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 5.942 (S_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: 80 Temperature: 1.100000 Total energy: -485.873829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.873829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.483558 (E_RNA) where: Base-Base interactions energy: -334.749 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.003 local terms energy: -156.731946 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -46.530 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: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -462.377977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.377977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.514639 (E_RNA) where: Base-Base interactions energy: -322.708 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.141 local terms energy: -144.665160 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -454.385480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.385480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.917651 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -137.362 Base-Backbone interact. energy: 1.060 local terms energy: -143.070856 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 8.532 (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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -409.236424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.236424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.998930 (E_RNA) where: Base-Base interactions energy: -285.024 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.067 local terms energy: -126.908382 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 2.763 (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: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -374.916953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.916953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.868576 (E_RNA) where: Base-Base interactions energy: -257.845 where: short stacking energy: -108.389 Base-Backbone interact. energy: 1.608 local terms energy: -121.631917 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -26.385 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -387.320198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.320198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.610682 (E_RNA) where: Base-Base interactions energy: -263.006 where: short stacking energy: -111.665 Base-Backbone interact. energy: 0.596 local terms energy: -133.201554 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -29.822 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: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -543.172813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.172813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.089297 (E_RNA) where: Base-Base interactions energy: -380.533 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.421 local terms energy: -166.135098 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 3.916 (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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -519.608434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.608434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.725846 (E_RNA) where: Base-Base interactions energy: -375.610 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.788 local terms energy: -147.327777 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -44.247 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: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -530.561827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.561827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217366 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.699 local terms energy: -159.803652 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -502.568580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.568580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.741378 (E_RNA) where: Base-Base interactions energy: -353.917 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.020 local terms energy: -154.803881 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -46.309 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: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -503.629710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.629710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.388308 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.227 local terms energy: -140.521287 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: 7.759 (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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -470.005432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.005432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.368330 (E_RNA) where: Base-Base interactions energy: -325.947 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.610 local terms energy: -149.811149 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -45.220 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -448.872456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.872456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.055735 (E_RNA) where: Base-Base interactions energy: -317.974 where: short stacking energy: -134.380 Base-Backbone interact. energy: -1.228 local terms energy: -136.853666 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -38.047 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -426.579701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.579701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.787046 (E_RNA) where: Base-Base interactions energy: -290.484 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.405 local terms energy: -137.897408 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -358.795429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.795429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.126843 (E_RNA) where: Base-Base interactions energy: -235.901 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.729 local terms energy: -126.496664 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -373.055730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.055730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.211077 (E_RNA) where: Base-Base interactions energy: -257.582 where: short stacking energy: -110.321 Base-Backbone interact. energy: -0.232 local terms energy: -117.396937 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -32.180 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -535.243522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.243522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479508 (E_RNA) where: Base-Base interactions energy: -382.441 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.225 local terms energy: -157.812926 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -43.633 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -531.048046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.048046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.080631 (E_RNA) where: Base-Base interactions energy: -373.203 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.381 local terms energy: -161.495931 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 4.033 (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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -521.355292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.355292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.499188 (E_RNA) where: Base-Base interactions energy: -368.291 where: short stacking energy: -146.202 Base-Backbone interact. energy: -2.145 local terms energy: -155.063023 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -43.315 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -487.139089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.139089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.678757 (E_RNA) where: Base-Base interactions energy: -348.753 where: short stacking energy: -150.328 Base-Backbone interact. energy: 1.711 local terms energy: -146.636509 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -38.093 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -493.337684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.337684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.781132 (E_RNA) where: Base-Base interactions energy: -347.262 where: short stacking energy: -156.899 Base-Backbone interact. energy: 2.159 local terms energy: -152.677744 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -39.723 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -480.774213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.774213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.429481 (E_RNA) where: Base-Base interactions energy: -346.366 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.698 local terms energy: -139.365712 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -42.627 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -442.936468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.936468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.682543 (E_RNA) where: Base-Base interactions energy: -299.882 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.412 local terms energy: -144.389179 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -45.690 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: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -437.726665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.726665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.502325 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.144 local terms energy: -144.041999 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 6.776 (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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -395.088602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.088602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.340074 (E_RNA) where: Base-Base interactions energy: -284.766 where: short stacking energy: -116.913 Base-Backbone interact. energy: -0.210 local terms energy: -111.364418 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 1.251 (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: 82 Temperature: 1.350000 Total energy: -369.770823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.770823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.269582 (E_RNA) where: Base-Base interactions energy: -269.214 where: short stacking energy: -116.471 Base-Backbone interact. energy: 0.994 local terms energy: -107.049179 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -29.409 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: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -543.339117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.339117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.846489 (E_RNA) where: Base-Base interactions energy: -379.918 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.349 local terms energy: -168.579178 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -47.093 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -525.671488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.102616 (E_RNA) where: Base-Base interactions energy: -372.598 where: short stacking energy: -147.850 Base-Backbone interact. energy: -0.653 local terms energy: -159.851558 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -521.760569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.760569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.518773 (E_RNA) where: Base-Base interactions energy: -367.576 where: short stacking energy: -150.096 Base-Backbone interact. energy: -0.223 local terms energy: -160.719691 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -45.124 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -489.052677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.052677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.276409 (E_RNA) where: Base-Base interactions energy: -340.696 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.065 local terms energy: -155.515001 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 7.224 (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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -484.959723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.959723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.970376 (E_RNA) where: Base-Base interactions energy: -338.745 where: short stacking energy: -156.766 Base-Backbone interact. energy: 0.560 local terms energy: -153.784888 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -43.288 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -464.471806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.471806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992198 (E_RNA) where: Base-Base interactions energy: -319.144 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.669 local terms energy: -146.179879 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -442.269940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.269940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.047406 (E_RNA) where: Base-Base interactions energy: -307.642 where: short stacking energy: -135.346 Base-Backbone interact. energy: -1.784 local terms energy: -137.621894 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -35.953 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: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -423.116046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.116046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.818422 (E_RNA) where: Base-Base interactions energy: -310.944 where: short stacking energy: -124.937 Base-Backbone interact. energy: -1.099 local terms energy: -119.775958 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 8.702 (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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -406.564810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.564810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.230015 (E_RNA) where: Base-Base interactions energy: -278.186 where: short stacking energy: -118.589 Base-Backbone interact. energy: 0.911 local terms energy: -131.955303 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -351.563273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.563273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.748505 (E_RNA) where: Base-Base interactions energy: -238.314 where: short stacking energy: -106.201 Base-Backbone interact. energy: -0.459 local terms energy: -114.975141 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -530.294069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.294069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.814376 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.970 local terms energy: -157.002870 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -43.726 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: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -534.705469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.705469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.036188 (E_RNA) where: Base-Base interactions energy: -377.686 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.770 local terms energy: -162.580209 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -47.485 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: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -524.137983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.137983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.475589 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.289 local terms energy: -159.853913 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -47.284 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -509.709136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.276002 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -154.298 Base-Backbone interact. energy: 0.321 local terms energy: -153.508213 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 7.567 (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: 84 Temperature: 1.100000 Total energy: -502.792975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.792975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298353 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.011 local terms energy: -143.338162 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -46.172 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -470.717851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.717851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.068893 (E_RNA) where: Base-Base interactions energy: -318.994 where: short stacking energy: -133.128 Base-Backbone interact. energy: -0.144 local terms energy: -157.930845 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 6.351 (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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -446.509087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.509087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.623949 (E_RNA) where: Base-Base interactions energy: -312.343 where: short stacking energy: -131.404 Base-Backbone interact. energy: -0.113 local terms energy: -141.167428 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 7.115 (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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -428.316882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.316882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.059877 (E_RNA) where: Base-Base interactions energy: -303.057 where: short stacking energy: -120.423 Base-Backbone interact. energy: -0.516 local terms energy: -130.486842 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -29.779 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -418.882607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.882607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.497160 (E_RNA) where: Base-Base interactions energy: -284.289 where: short stacking energy: -126.399 Base-Backbone interact. energy: -0.148 local terms energy: -137.060154 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. 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: -387.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.549556 (E_RNA) where: Base-Base interactions energy: -268.337 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.442 local terms energy: -120.770324 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -29.462 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: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -533.123017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.123017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.133394 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -144.502 Base-Backbone interact. energy: 1.142 local terms energy: -165.287054 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -46.414 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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -537.209208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.209208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.758317 (E_RNA) where: Base-Base interactions energy: -378.194 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.180 local terms energy: -165.384558 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -532.360916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.360916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.014608 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.272 local terms energy: -147.679829 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -505.073635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.073635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.549998 (E_RNA) where: Base-Base interactions energy: -348.450 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.814 local terms energy: -161.285350 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -500.648147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.625290 (E_RNA) where: Base-Base interactions energy: -357.227 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.586 local terms energy: -149.812401 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -446.431337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.431337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.184662 (E_RNA) where: Base-Base interactions energy: -313.252 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.365 local terms energy: -142.567028 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 9.753 (S_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: 85 Temperature: 1.200000 Total energy: -431.982781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.982781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.866735 (E_RNA) where: Base-Base interactions energy: -306.005 where: short stacking energy: -132.054 Base-Backbone interact. energy: -1.344 local terms energy: -126.517951 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 1.884 (S_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: -433.648081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.648081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.852290 (E_RNA) where: Base-Base interactions energy: -312.046 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.338 local terms energy: -125.468379 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.620 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -400.639397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.639397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.011781 (E_RNA) where: Base-Base interactions energy: -275.108 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.047 local terms energy: -127.857065 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -386.300385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.300385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.916677 (E_RNA) where: Base-Base interactions energy: -264.993 where: short stacking energy: -108.067 Base-Backbone interact. energy: 0.384 local terms energy: -125.307708 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 3.616 (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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -542.503256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.503256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.666543 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.844 local terms energy: -158.925029 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -44.334 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -518.669674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.085334 (E_RNA) where: Base-Base interactions energy: -376.380 where: short stacking energy: -168.105 Base-Backbone interact. energy: -1.248 local terms energy: -148.457392 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -516.026865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.026865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.272135 (E_RNA) where: Base-Base interactions energy: -371.618 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.243 local terms energy: -151.411330 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -44.922 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -492.527978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.527978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.505280 (E_RNA) where: Base-Base interactions energy: -342.978 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.103 local terms energy: -154.423999 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -39.455 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -474.652636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.652636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.873755 (E_RNA) where: Base-Base interactions energy: -330.331 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.322 local terms energy: -151.221344 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -47.395 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -445.425109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.425109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.307715 (E_RNA) where: Base-Base interactions energy: -314.085 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.137 local terms energy: -137.085820 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -40.866 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -443.654837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.654837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.918546 (E_RNA) where: Base-Base interactions energy: -308.863 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.699 local terms energy: -141.357189 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -427.769513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.769513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.448052 (E_RNA) where: Base-Base interactions energy: -302.521 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.838 local terms energy: -130.088959 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -34.609 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -401.303106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.303106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.705246 (E_RNA) where: Base-Base interactions energy: -272.278 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.112 local terms energy: -132.316039 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -35.919 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -386.449413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.449413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.423686 (E_RNA) where: Base-Base interactions energy: -276.919 where: short stacking energy: -111.634 Base-Backbone interact. energy: 0.003 local terms energy: -112.507193 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -546.681338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.681338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.540150 (E_RNA) where: Base-Base interactions energy: -384.752 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.484 local terms energy: -167.303755 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.407 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -517.870893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270187 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.068 local terms energy: -148.740585 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -43.655 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: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -501.454211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.454211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001372 (E_RNA) where: Base-Base interactions energy: -346.549 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.107 local terms energy: -159.345243 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -41.860 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -489.747344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.747344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.705411 (E_RNA) where: Base-Base interactions energy: -344.775 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.563 local terms energy: -149.367967 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -41.933 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -478.665576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.665576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777310 (E_RNA) where: Base-Base interactions energy: -331.092 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.280 local terms energy: -152.405827 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -39.013 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -443.307018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.307018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.535964 (E_RNA) where: Base-Base interactions energy: -310.811 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.180 local terms energy: -137.544776 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 5.229 (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: 87 Temperature: 1.200000 Total energy: -456.670138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.670138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.790885 (E_RNA) where: Base-Base interactions energy: -312.603 where: short stacking energy: -143.653 Base-Backbone interact. energy: 0.021 local terms energy: -149.208778 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -37.599 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -437.209553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.209553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.290266 (E_RNA) where: Base-Base interactions energy: -317.030 where: short stacking energy: -133.810 Base-Backbone interact. energy: -0.191 local terms energy: -125.069155 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -32.366 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -402.257527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.257527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.685100 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.796 local terms energy: -130.775081 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -32.245 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -370.286469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.286469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.893635 (E_RNA) where: Base-Base interactions energy: -269.344 where: short stacking energy: -103.531 Base-Backbone interact. energy: -0.714 local terms energy: -101.835218 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -22.998 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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -536.331899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.331899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.359256 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.826 local terms energy: -159.890986 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -43.397 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: 88 Temperature: 0.950000 Total energy: -502.455036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.455036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.707160 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.066 local terms energy: -152.120352 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 6.252 (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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -508.761188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.761188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.770445 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.208 local terms energy: -140.294562 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -46.875 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -497.718514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.718514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.811692 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.035 local terms energy: -156.521350 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -463.130872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.130872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.163397 (E_RNA) where: Base-Base interactions energy: -326.565 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.447 local terms energy: -144.150682 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 8.033 (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: 88 Temperature: 1.150000 Total energy: -476.161970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.161970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.004878 (E_RNA) where: Base-Base interactions energy: -334.188 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.632 local terms energy: -146.184936 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 4.843 (S_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: -446.607304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.607304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.174301 (E_RNA) where: Base-Base interactions energy: -304.259 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.410 local terms energy: -149.505375 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 7.567 (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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -456.816518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.816518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.734387 (E_RNA) where: Base-Base interactions energy: -323.226 where: short stacking energy: -140.795 Base-Backbone interact. energy: 0.103 local terms energy: -140.611382 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -39.136 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: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -377.096450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.096450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.877662 (E_RNA) where: Base-Base interactions energy: -253.108 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.418 local terms energy: -127.352050 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. 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: -357.565261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.565261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.901628 (E_RNA) where: Base-Base interactions energy: -240.006 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.799 local terms energy: -118.096282 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 1.336 (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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -534.384230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.384230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.639950 (E_RNA) where: Base-Base interactions energy: -375.549 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.107 local terms energy: -165.983412 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 7.256 (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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -503.141838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.141838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.322383 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.369 local terms energy: -145.138892 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -511.154994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.154994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.391784 (E_RNA) where: Base-Base interactions energy: -360.669 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.782 local terms energy: -156.941235 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -503.150986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.150986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.030545 (E_RNA) where: Base-Base interactions energy: -350.811 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.478 local terms energy: -156.742268 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 4.880 (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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -465.592480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.592480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.964106 (E_RNA) where: Base-Base interactions energy: -340.260 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.041 local terms energy: -130.663602 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -31.586 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: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -465.520142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.520142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.319842 (E_RNA) where: Base-Base interactions energy: -336.560 where: short stacking energy: -145.714 Base-Backbone interact. energy: 1.292 local terms energy: -138.052670 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -461.102466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.102466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.247741 (E_RNA) where: Base-Base interactions energy: -323.904 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.305 local terms energy: -144.038903 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 7.145 (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: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -443.014765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.014765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.434518 (E_RNA) where: Base-Base interactions energy: -327.379 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.571 local terms energy: -120.484256 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -42.128 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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -416.317846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.317846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.228850 (E_RNA) where: Base-Base interactions energy: -307.110 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.667 local terms energy: -115.451891 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -29.730 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -375.110750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.110750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.316109 (E_RNA) where: Base-Base interactions energy: -253.586 where: short stacking energy: -99.597 Base-Backbone interact. energy: -0.759 local terms energy: -122.971250 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -30.504 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -527.757896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347889 (E_RNA) where: Base-Base interactions energy: -370.424 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.550 local terms energy: -164.373931 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -47.105 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -506.306608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.306608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.340984 (E_RNA) where: Base-Base interactions energy: -346.629 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.066 local terms energy: -163.645628 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.276 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -522.540560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.540560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.562354 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.341 local terms energy: -151.494817 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -43.453 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -499.288128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.288128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675043 (E_RNA) where: Base-Base interactions energy: -349.037 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.327 local terms energy: -157.311407 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -476.515477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.515477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.576240 (E_RNA) where: Base-Base interactions energy: -352.228 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.323 local terms energy: -131.024784 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -467.353070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.353070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.450395 (E_RNA) where: Base-Base interactions energy: -341.222 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.471 local terms energy: -134.757651 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -447.899695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.899695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.187739 (E_RNA) where: Base-Base interactions energy: -325.074 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.447 local terms energy: -129.667492 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -438.312292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.312292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.125900 (E_RNA) where: Base-Base interactions energy: -312.965 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.114 local terms energy: -133.047305 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 7.814 (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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -399.458080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.358426 (E_RNA) where: Base-Base interactions energy: -289.035 where: short stacking energy: -118.131 Base-Backbone interact. energy: -0.417 local terms energy: -110.906504 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -388.820536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.820536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.598171 (E_RNA) where: Base-Base interactions energy: -287.281 where: short stacking energy: -113.427 Base-Backbone interact. energy: -1.053 local terms energy: -105.264991 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -26.915 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: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -517.146562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.146562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.160682 (E_RNA) where: Base-Base interactions energy: -356.731 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.189 local terms energy: -167.241293 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -45.211 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -528.303137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.303137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.042673 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -161.289 Base-Backbone interact. energy: 1.243 local terms energy: -141.128506 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -35.873 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: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -501.778117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.778117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.636021 (E_RNA) where: Base-Base interactions energy: -357.111 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.079 local terms energy: -149.446907 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 4.858 (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: 91 Temperature: 1.050000 Total energy: -489.842871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.916469 (E_RNA) where: Base-Base interactions energy: -335.253 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.002 local terms energy: -160.662111 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -477.006205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.155017 (E_RNA) where: Base-Base interactions energy: -354.829 where: short stacking energy: -137.282 Base-Backbone interact. energy: -0.926 local terms energy: -127.399973 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -32.006 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -461.950033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.950033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.509707 (E_RNA) where: Base-Base interactions energy: -324.534 where: short stacking energy: -135.492 Base-Backbone interact. energy: -0.326 local terms energy: -140.649165 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -461.835355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.835355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.090600 (E_RNA) where: Base-Base interactions energy: -325.370 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.002 local terms energy: -143.717949 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -415.611044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.611044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.205713 (E_RNA) where: Base-Base interactions energy: -295.045 where: short stacking energy: -120.411 Base-Backbone interact. energy: -1.133 local terms energy: -122.027805 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -24.293 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -405.643976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.643976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.701054 (E_RNA) where: Base-Base interactions energy: -280.727 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.835 local terms energy: -130.138934 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.557 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -356.343325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.343325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.715720 (E_RNA) where: Base-Base interactions energy: -243.465 where: short stacking energy: -106.579 Base-Backbone interact. energy: -0.456 local terms energy: -115.795322 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -536.670581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.670581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.634299 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.225 local terms energy: -165.844608 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -47.640 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -517.168163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.168163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.280031 (E_RNA) where: Base-Base interactions energy: -362.941 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.118 local terms energy: -158.220955 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -485.133364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.133364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.575844 (E_RNA) where: Base-Base interactions energy: -344.749 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.222 local terms energy: -146.604069 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -34.024 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -493.723810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.723810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.304388 (E_RNA) where: Base-Base interactions energy: -353.574 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.126 local terms energy: -144.604545 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -44.608 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: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -486.378703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.378703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.751405 (E_RNA) where: Base-Base interactions energy: -339.115 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.015 local terms energy: -153.621547 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -49.394 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: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -450.427613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.427613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.550593 (E_RNA) where: Base-Base interactions energy: -319.747 where: short stacking energy: -124.522 Base-Backbone interact. energy: -0.639 local terms energy: -134.163673 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -411.213991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.213991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.676503 (E_RNA) where: Base-Base interactions energy: -283.511 where: short stacking energy: -123.249 Base-Backbone interact. energy: -1.239 local terms energy: -128.926449 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 2.463 (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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -438.419119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.419119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.241159 (E_RNA) where: Base-Base interactions energy: -317.224 where: short stacking energy: -131.632 Base-Backbone interact. energy: -0.268 local terms energy: -127.748561 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -37.237 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -427.155784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.155784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.979464 (E_RNA) where: Base-Base interactions energy: -296.289 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.142 local terms energy: -136.548241 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 5.824 (S_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: 92 Temperature: 1.350000 Total energy: -374.749265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.749265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.132701 (E_RNA) where: Base-Base interactions energy: -272.728 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.608 local terms energy: -105.796923 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -17.818 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: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -543.130295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.130295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459410 (E_RNA) where: Base-Base interactions energy: -383.787 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.731 local terms energy: -165.940952 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.378 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: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -516.114216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.114216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.015292 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.124 local terms energy: -166.896362 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 3.901 (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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -490.245808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.245808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.039273 (E_RNA) where: Base-Base interactions energy: -334.593 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.384 local terms energy: -162.061494 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 6.793 (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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -482.653849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.653849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.439299 (E_RNA) where: Base-Base interactions energy: -335.356 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.980 local terms energy: -150.104036 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 3.785 (S_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: 93 Temperature: 1.100000 Total energy: -480.331900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.331900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.256836 (E_RNA) where: Base-Base interactions energy: -334.840 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.117 local terms energy: -152.299549 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -47.656 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -418.457417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.457417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.439625 (E_RNA) where: Base-Base interactions energy: -289.467 where: short stacking energy: -119.722 Base-Backbone interact. energy: 0.884 local terms energy: -131.856326 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 1.982 (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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -442.377341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.377341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.660085 (E_RNA) where: Base-Base interactions energy: -326.148 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.005 local terms energy: -122.506732 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -33.404 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -440.503745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.503745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.376809 (E_RNA) where: Base-Base interactions energy: -318.549 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.042 local terms energy: -123.785152 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -406.576894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.576894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.143375 (E_RNA) where: Base-Base interactions energy: -287.487 where: short stacking energy: -116.760 Base-Backbone interact. energy: -1.300 local terms energy: -125.356420 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -28.117 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -384.757509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.757509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.156045 (E_RNA) where: Base-Base interactions energy: -282.337 where: short stacking energy: -113.156 Base-Backbone interact. energy: -0.820 local terms energy: -108.998717 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -32.380 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: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -541.162871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.162871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.967873 (E_RNA) where: Base-Base interactions energy: -374.153 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.011 local terms energy: -171.803463 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 4.805 (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: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -530.815997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.587369 (E_RNA) where: Base-Base interactions energy: -376.881 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.589 local terms energy: -159.117077 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -46.417 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -496.617967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.617967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.773107 (E_RNA) where: Base-Base interactions energy: -346.515 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.001 local terms energy: -157.256980 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -457.892236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.892236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.520180 (E_RNA) where: Base-Base interactions energy: -325.631 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.165 local terms energy: -140.724127 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -40.574 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: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -446.847673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.847673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.538831 (E_RNA) where: Base-Base interactions energy: -311.482 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.940 local terms energy: -136.116743 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -472.958159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.958159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.451388 (E_RNA) where: Base-Base interactions energy: -329.343 where: short stacking energy: -146.228 Base-Backbone interact. energy: -0.004 local terms energy: -151.104008 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -461.273714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.273714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.286917 (E_RNA) where: Base-Base interactions energy: -321.645 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.198 local terms energy: -145.444277 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -37.419 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: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -420.010418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.010418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.646113 (E_RNA) where: Base-Base interactions energy: -301.657 where: short stacking energy: -120.042 Base-Backbone interact. energy: -0.080 local terms energy: -123.909470 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -36.558 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -424.496053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.496053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.779033 (E_RNA) where: Base-Base interactions energy: -292.184 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.050 local terms energy: -136.544805 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -390.775237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.775237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.962158 (E_RNA) where: Base-Base interactions energy: -281.100 where: short stacking energy: -117.175 Base-Backbone interact. energy: 0.086 local terms energy: -111.947811 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -536.012177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.012177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602863 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.310 local terms energy: -172.364773 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 6.591 (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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -528.975638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.975638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046264 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.679 local terms energy: -149.854007 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -47.270 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -507.849597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.849597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.941586 (E_RNA) where: Base-Base interactions energy: -360.579 where: short stacking energy: -145.714 Base-Backbone interact. energy: 0.608 local terms energy: -153.970500 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -44.821 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -470.670187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.670187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.207337 (E_RNA) where: Base-Base interactions energy: -318.155 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.186 local terms energy: -153.866747 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 1.537 (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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -448.977122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.977122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.529949 (E_RNA) where: Base-Base interactions energy: -326.441 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.275 local terms energy: -127.814422 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -33.651 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -488.698418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.698418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.188871 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.695 local terms energy: -138.873869 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -39.722 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -456.106714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.106714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.731902 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.148 local terms energy: -142.503838 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -40.983 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: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -437.540337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.540337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660822 (E_RNA) where: Base-Base interactions energy: -313.434 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.800 local terms energy: -132.426839 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -392.952306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.952306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.550142 (E_RNA) where: Base-Base interactions energy: -266.744 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.578 local terms energy: -127.227816 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 1.598 (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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -394.819682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.819682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.980151 (E_RNA) where: Base-Base interactions energy: -288.317 where: short stacking energy: -113.318 Base-Backbone interact. energy: 0.991 local terms energy: -114.654400 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.567 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: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -540.476869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.476869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.364076 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.558 local terms energy: -151.357564 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -43.803 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: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -526.017973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.017973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.463498 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.133 local terms energy: -160.598176 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -43.881 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -525.762463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.812487 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.034 local terms energy: -156.515547 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -46.278 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -467.892434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.892434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.542365 (E_RNA) where: Base-Base interactions energy: -325.069 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.425 local terms energy: -144.048056 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -36.212 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -478.079355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.079355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.385368 (E_RNA) where: Base-Base interactions energy: -336.889 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.172 local terms energy: -145.324537 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -45.512 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: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -461.332167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.304576 (E_RNA) where: Base-Base interactions energy: -332.981 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.100 local terms energy: -137.223992 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -440.324858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.324858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.792734 (E_RNA) where: Base-Base interactions energy: -322.641 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.196 local terms energy: -124.955872 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -38.254 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -454.006260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.006260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.782481 (E_RNA) where: Base-Base interactions energy: -320.339 where: short stacking energy: -133.750 Base-Backbone interact. energy: -1.225 local terms energy: -143.218876 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 10.776 (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: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -442.574804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.574804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.255839 (E_RNA) where: Base-Base interactions energy: -322.545 where: short stacking energy: -129.586 Base-Backbone interact. energy: -0.427 local terms energy: -125.283785 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -28.267 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -384.249781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.249781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.822834 (E_RNA) where: Base-Base interactions energy: -262.851 where: short stacking energy: -102.205 Base-Backbone interact. energy: -0.858 local terms energy: -122.113606 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -27.933 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: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -544.458552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627957 (E_RNA) where: Base-Base interactions energy: -383.978 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.534 local terms energy: -164.116003 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.890 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: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -502.323160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.323160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.176093 (E_RNA) where: Base-Base interactions energy: -363.885 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.994 local terms energy: -143.296477 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 5.853 (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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -527.166136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.166136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.682306 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.172 local terms energy: -159.823916 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -46.728 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: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -490.417225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.417225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.563339 (E_RNA) where: Base-Base interactions energy: -340.519 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.013 local terms energy: -157.031224 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -471.853460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.853460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.459104 (E_RNA) where: Base-Base interactions energy: -334.299 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.135 local terms energy: -139.025465 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -468.405385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.399624 (E_RNA) where: Base-Base interactions energy: -322.269 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.468 local terms energy: -152.662339 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -43.318 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -463.151343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.151343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.720372 (E_RNA) where: Base-Base interactions energy: -326.018 where: short stacking energy: -138.574 Base-Backbone interact. energy: -0.033 local terms energy: -143.669246 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -43.859 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -447.431435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.431435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.322261 (E_RNA) where: Base-Base interactions energy: -323.167 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.155 local terms energy: -131.000891 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -443.132092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.132092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.768058 (E_RNA) where: Base-Base interactions energy: -315.211 where: short stacking energy: -126.558 Base-Backbone interact. energy: -0.642 local terms energy: -134.914535 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.696 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -355.205240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.205240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.717608 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.514 local terms energy: -109.856824 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -16.355 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -548.237063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.237063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131192 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -160.123 Base-Backbone interact. energy: 0.408 local terms energy: -162.949739 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 4.894 (S_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: -521.094052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.094052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.110680 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -161.855 Base-Backbone interact. energy: -1.230 local terms energy: -162.740412 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 6.017 (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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -497.706335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.706335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.404821 (E_RNA) where: Base-Base interactions energy: -349.151 where: short stacking energy: -154.605 Base-Backbone interact. energy: -1.839 local terms energy: -153.414318 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -44.000 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: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -510.343738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.343738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.041768 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -141.121 Base-Backbone interact. energy: -1.322 local terms energy: -149.982742 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 5.698 (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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -488.269414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.269414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.561863 (E_RNA) where: Base-Base interactions energy: -339.870 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.157 local terms energy: -154.534930 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.169 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -457.712188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.712188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.745629 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -145.715 Base-Backbone interact. energy: -0.027 local terms energy: -140.171108 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -471.019975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.019975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.230040 (E_RNA) where: Base-Base interactions energy: -325.786 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.319 local terms energy: -152.124324 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.048 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -404.352208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.352208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.512318 (E_RNA) where: Base-Base interactions energy: -290.031 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.408 local terms energy: -117.073311 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -393.305777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.305777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.081382 (E_RNA) where: Base-Base interactions energy: -272.080 where: short stacking energy: -111.492 Base-Backbone interact. energy: 0.043 local terms energy: -128.043961 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 6.776 (S_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: 98 Temperature: 1.350000 Total energy: -368.190236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.190236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.669669 (E_RNA) where: Base-Base interactions energy: -275.275 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.928 local terms energy: -92.466249 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -543.140261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456149 (E_RNA) where: Base-Base interactions energy: -389.908 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.100 local terms energy: -157.448576 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -44.620 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -511.754451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.754451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.593675 (E_RNA) where: Base-Base interactions energy: -359.157 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.227 local terms energy: -157.209486 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 4.839 (S_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: 99 Temperature: 1.000000 Total energy: -482.975482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.975482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.409168 (E_RNA) where: Base-Base interactions energy: -333.162 where: short stacking energy: -135.920 Base-Backbone interact. energy: -2.649 local terms energy: -152.598224 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 5.434 (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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -497.357639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.357639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.026886 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.325 local terms energy: -146.152660 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -507.267407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.267407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486446 (E_RNA) where: Base-Base interactions energy: -364.511 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.145 local terms energy: -147.830986 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -46.055 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -456.301725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.301725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.817524 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.815 local terms energy: -139.801866 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 8.516 (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: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -449.966899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.966899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.429683 (E_RNA) where: Base-Base interactions energy: -317.966 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.012 local terms energy: -141.451840 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 9.463 (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: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -395.633841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.633841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.079164 (E_RNA) where: Base-Base interactions energy: -274.841 where: short stacking energy: -114.310 Base-Backbone interact. energy: -0.757 local terms energy: -123.481105 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -28.366 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -414.646438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.646438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.353429 (E_RNA) where: Base-Base interactions energy: -296.341 where: short stacking energy: -101.538 Base-Backbone interact. energy: -1.619 local terms energy: -121.393159 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -379.218178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.218178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.716002 (E_RNA) where: Base-Base interactions energy: -276.007 where: short stacking energy: -109.035 Base-Backbone interact. energy: -0.191 local terms energy: -104.517936 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 1.498 (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: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -531.603560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.603560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.429191 (E_RNA) where: Base-Base interactions energy: -372.636 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.502 local terms energy: -164.291688 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -48.897 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: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -535.280248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.393623 (E_RNA) where: Base-Base interactions energy: -371.334 where: short stacking energy: -160.019 Base-Backbone interact. energy: -1.161 local terms energy: -168.899093 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -47.885 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: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -510.039531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.039531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.011411 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.144 local terms energy: -155.778651 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 6.972 (S_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: 100 Temperature: 1.050000 Total energy: -469.486691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.486691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.597391 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.584 local terms energy: -150.927352 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -510.940817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.940817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.503614 (E_RNA) where: Base-Base interactions energy: -356.354 where: short stacking energy: -154.671 Base-Backbone interact. energy: -1.068 local terms energy: -161.081876 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.747 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -470.341040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.779271 (E_RNA) where: Base-Base interactions energy: -345.619 where: short stacking energy: -137.101 Base-Backbone interact. energy: -1.199 local terms energy: -127.961672 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -40.708 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: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -420.205771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.205771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.275630 (E_RNA) where: Base-Base interactions energy: -288.902 where: short stacking energy: -126.271 Base-Backbone interact. energy: 1.178 local terms energy: -134.551815 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -34.915 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -400.068362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.068362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.051988 (E_RNA) where: Base-Base interactions energy: -291.504 where: short stacking energy: -122.440 Base-Backbone interact. energy: 1.087 local terms energy: -112.634674 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 2.984 (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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -417.882208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.882208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.094044 (E_RNA) where: Base-Base interactions energy: -300.658 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.585 local terms energy: -122.851326 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -33.414 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -397.978359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.978359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.806355 (E_RNA) where: Base-Base interactions energy: -284.614 where: short stacking energy: -108.649 Base-Backbone interact. energy: -0.170 local terms energy: -114.022820 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -520.069873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.069873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783066 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.657 local terms energy: -162.039357 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -49.357 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: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -538.765196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.765196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.284908 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.368 local terms energy: -146.350081 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -42.070 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: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -520.014228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.014228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.353190 (E_RNA) where: Base-Base interactions energy: -374.286 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.039 local terms energy: -153.028736 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 7.339 (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: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -507.723009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.050154 (E_RNA) where: Base-Base interactions energy: -366.319 where: short stacking energy: -166.811 Base-Backbone interact. energy: 0.308 local terms energy: -150.039409 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 8.327 (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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -463.154850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.154850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.486706 (E_RNA) where: Base-Base interactions energy: -319.245 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.347 local terms energy: -151.895145 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -462.441869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.441869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.209670 (E_RNA) where: Base-Base interactions energy: -332.132 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.590 local terms energy: -136.487477 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -39.392 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -439.764730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.764730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.410787 (E_RNA) where: Base-Base interactions energy: -312.912 where: short stacking energy: -123.284 Base-Backbone interact. energy: -1.055 local terms energy: -128.443930 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -29.550 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: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -426.148305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.148305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.269669 (E_RNA) where: Base-Base interactions energy: -296.657 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.713 local terms energy: -133.899470 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -39.223 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -389.142161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.142161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.530995 (E_RNA) where: Base-Base interactions energy: -261.870 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.897 local terms energy: -127.763573 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 1.389 (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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -397.327250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.626945 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.948 local terms energy: -119.778429 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 3.300 (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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -548.531329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.531329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.644284 (E_RNA) where: Base-Base interactions energy: -393.427 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.937 local terms energy: -161.280019 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -45.698 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -515.120043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.120043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929493 (E_RNA) where: Base-Base interactions energy: -362.505 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.704 local terms energy: -156.720162 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -46.064 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -508.264294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.264294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728831 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.108 local terms energy: -155.099809 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -44.244 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: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -508.052477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.052477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.458853 (E_RNA) where: Base-Base interactions energy: -364.118 where: short stacking energy: -137.559 Base-Backbone interact. energy: 0.212 local terms energy: -147.552545 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 3.406 (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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -471.087628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.785250 (E_RNA) where: Base-Base interactions energy: -326.271 where: short stacking energy: -132.162 Base-Backbone interact. energy: -1.272 local terms energy: -150.242708 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -38.097 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -477.162007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.162007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.025120 (E_RNA) where: Base-Base interactions energy: -326.402 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.219 local terms energy: -156.403672 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -43.019 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -433.907651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.907651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.033840 (E_RNA) where: Base-Base interactions energy: -321.376 where: short stacking energy: -137.949 Base-Backbone interact. energy: 1.164 local terms energy: -118.821968 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -450.104956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.104956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.915378 (E_RNA) where: Base-Base interactions energy: -314.394 where: short stacking energy: -147.316 Base-Backbone interact. energy: -1.127 local terms energy: -141.394048 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -43.291 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: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -393.905639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.905639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.936384 (E_RNA) where: Base-Base interactions energy: -275.790 where: short stacking energy: -112.334 Base-Backbone interact. energy: -0.298 local terms energy: -123.847852 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -26.111 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: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -393.147728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.147728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.649099 (E_RNA) where: Base-Base interactions energy: -265.988 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.816 local terms energy: -126.845246 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -537.939545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.939545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168411 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.109 local terms energy: -160.916227 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -524.441287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.441287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008655 (E_RNA) where: Base-Base interactions energy: -374.058 where: short stacking energy: -148.959 Base-Backbone interact. energy: -0.510 local terms energy: -155.440306 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -47.076 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: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -505.003333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.003333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.484377 (E_RNA) where: Base-Base interactions energy: -353.683 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.053 local terms energy: -157.748157 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -508.795345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.795345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.817052 (E_RNA) where: Base-Base interactions energy: -346.065 where: short stacking energy: -148.575 Base-Backbone interact. energy: -0.005 local terms energy: -167.747077 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -476.157509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.157509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.176097 (E_RNA) where: Base-Base interactions energy: -329.593 where: short stacking energy: -141.677 Base-Backbone interact. energy: -0.053 local terms energy: -154.529872 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -428.267941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.267941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.962391 (E_RNA) where: Base-Base interactions energy: -292.026 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.243 local terms energy: -140.693344 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -32.891 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -458.276494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.276494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.758895 (E_RNA) where: Base-Base interactions energy: -320.812 where: short stacking energy: -141.201 Base-Backbone interact. energy: -0.098 local terms energy: -141.848846 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 4.482 (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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -422.019616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.019616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.711218 (E_RNA) where: Base-Base interactions energy: -304.351 where: short stacking energy: -132.582 Base-Backbone interact. energy: -0.626 local terms energy: -124.734346 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -41.515 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: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -439.540139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.540139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.367140 (E_RNA) where: Base-Base interactions energy: -312.503 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.121 local terms energy: -131.742866 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 4.827 (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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -371.528407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.528407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.250318 (E_RNA) where: Base-Base interactions energy: -255.665 where: short stacking energy: -117.290 Base-Backbone interact. energy: -0.287 local terms energy: -118.298325 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -30.273 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -543.487379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.487379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392260 (E_RNA) where: Base-Base interactions energy: -381.102 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.350 local terms energy: -166.940223 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.743 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -526.591245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.591245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.351399 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.233 local terms energy: -150.103138 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -44.785 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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -520.726321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.726321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.531959 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.009 local terms energy: -157.013597 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 7.806 (S_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: 104 Temperature: 1.050000 Total energy: -487.581594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.581594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.320321 (E_RNA) where: Base-Base interactions energy: -342.355 where: short stacking energy: -141.756 Base-Backbone interact. energy: -0.007 local terms energy: -152.958115 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 7.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -485.633395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.633395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.138711 (E_RNA) where: Base-Base interactions energy: -347.205 where: short stacking energy: -141.967 Base-Backbone interact. energy: -0.031 local terms energy: -145.902643 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 7.505 (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: 104 Temperature: 1.150000 Total energy: -426.473325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.473325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.494757 (E_RNA) where: Base-Base interactions energy: -303.956 where: short stacking energy: -119.008 Base-Backbone interact. energy: -0.734 local terms energy: -129.805115 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -444.495435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.495435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.194875 (E_RNA) where: Base-Base interactions energy: -309.407 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.179 local terms energy: -140.609393 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -40.217 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -427.698827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.698827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.572955 (E_RNA) where: Base-Base interactions energy: -294.649 where: short stacking energy: -115.077 Base-Backbone interact. energy: 0.038 local terms energy: -134.961980 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -29.136 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -386.699426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.699426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.317609 (E_RNA) where: Base-Base interactions energy: -267.780 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.633 local terms energy: -120.904328 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -22.042 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: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -389.697964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.697964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.337432 (E_RNA) where: Base-Base interactions energy: -273.069 where: short stacking energy: -110.709 Base-Backbone interact. energy: 1.960 local terms energy: -120.228092 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -538.273060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.273060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.154150 (E_RNA) where: Base-Base interactions energy: -387.870 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.368 local terms energy: -156.916168 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -42.869 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -517.094918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959879 (E_RNA) where: Base-Base interactions energy: -358.583 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.019 local terms energy: -163.358193 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -51.405 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -519.384801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.384801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.728394 (E_RNA) where: Base-Base interactions energy: -365.931 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.332 local terms energy: -156.465304 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -481.472424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.472424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.335180 (E_RNA) where: Base-Base interactions energy: -341.347 where: short stacking energy: -146.787 Base-Backbone interact. energy: 1.525 local terms energy: -148.513114 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -481.857448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.857448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.676397 (E_RNA) where: Base-Base interactions energy: -345.172 where: short stacking energy: -141.042 Base-Backbone interact. energy: -0.293 local terms energy: -140.212022 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -459.623667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.623667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.608554 (E_RNA) where: Base-Base interactions energy: -327.598 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.103 local terms energy: -139.908346 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 7.985 (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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -419.143994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.143994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.181013 (E_RNA) where: Base-Base interactions energy: -310.753 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.623 local terms energy: -111.805085 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 4.037 (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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -421.124371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.124371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.678116 (E_RNA) where: Base-Base interactions energy: -310.467 where: short stacking energy: -118.496 Base-Backbone interact. energy: 1.083 local terms energy: -117.294741 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -399.340894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.340894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.055121 (E_RNA) where: Base-Base interactions energy: -275.403 where: short stacking energy: -121.099 Base-Backbone interact. energy: -0.128 local terms energy: -125.524308 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 1.714 (S_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: 105 Temperature: 1.350000 Total energy: -368.949683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.922686 (E_RNA) where: Base-Base interactions energy: -249.300 where: short stacking energy: -112.846 Base-Backbone interact. energy: 4.279 local terms energy: -126.901638 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -33.901 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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -535.763303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453954 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -143.956 Base-Backbone interact. energy: 0.558 local terms energy: -158.471657 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -43.259 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -523.198140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.198140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.624553 (E_RNA) where: Base-Base interactions energy: -367.362 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.578 local terms energy: -161.684046 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -523.170267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.533652 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.440 local terms energy: -155.356308 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -484.339683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.339683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.887530 (E_RNA) where: Base-Base interactions energy: -345.745 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.227 local terms energy: -143.914807 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -40.803 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: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -483.865833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.865833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.904668 (E_RNA) where: Base-Base interactions energy: -340.610 where: short stacking energy: -146.521 Base-Backbone interact. energy: -0.121 local terms energy: -149.174032 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -41.675 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: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -479.416888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.416888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.819403 (E_RNA) where: Base-Base interactions energy: -334.233 where: short stacking energy: -145.513 Base-Backbone interact. energy: 0.028 local terms energy: -150.613964 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 5.403 (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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -444.477100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.477100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.654796 (E_RNA) where: Base-Base interactions energy: -311.302 where: short stacking energy: -127.240 Base-Backbone interact. energy: 1.380 local terms energy: -139.733064 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -40.072 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: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -406.610185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.230831 (E_RNA) where: Base-Base interactions energy: -276.237 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.118 local terms energy: -136.876640 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -31.419 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: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -423.959538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.959538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.577185 (E_RNA) where: Base-Base interactions energy: -293.622 where: short stacking energy: -129.697 Base-Backbone interact. energy: 0.179 local terms energy: -137.134950 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -36.984 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -407.018973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.018973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.192628 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.503 local terms energy: -140.231043 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -533.777118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.777118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924807 (E_RNA) where: Base-Base interactions energy: -380.874 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.131 local terms energy: -156.919707 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -45.509 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: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -527.311721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.311721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.755515 (E_RNA) where: Base-Base interactions energy: -372.689 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.126 local terms energy: -159.940265 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -514.555833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.555833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.581415 (E_RNA) where: Base-Base interactions energy: -359.095 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.800 local terms energy: -159.686655 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -501.048610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.048610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.991290 (E_RNA) where: Base-Base interactions energy: -356.802 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.334 local terms energy: -149.855778 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -465.085749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.085749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.348083 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.356 local terms energy: -135.309070 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -39.268 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: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -459.771322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.771322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.562481 (E_RNA) where: Base-Base interactions energy: -315.003 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.673 local terms energy: -149.886128 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -44.103 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -471.600942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.600942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.348241 (E_RNA) where: Base-Base interactions energy: -332.404 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.212 local terms energy: -145.732923 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -435.457315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.457315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.542725 (E_RNA) where: Base-Base interactions energy: -315.139 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.206 local terms energy: -124.197706 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -392.442618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.442618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.581271 (E_RNA) where: Base-Base interactions energy: -257.947 where: short stacking energy: -109.528 Base-Backbone interact. energy: -1.125 local terms energy: -137.508913 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 4.139 (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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -393.654947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.654947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.060402 (E_RNA) where: Base-Base interactions energy: -286.827 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.626 local terms energy: -113.607117 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -548.094911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065432 (E_RNA) where: Base-Base interactions energy: -391.004 where: short stacking energy: -164.347 Base-Backbone interact. energy: -1.677 local terms energy: -161.384692 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -46.694 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -540.447560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.447560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.224159 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.245 local terms energy: -164.351751 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -45.933 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -521.814964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.814964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.262663 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.104 local terms energy: -168.888850 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -47.135 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: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -486.634584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.634584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.963884 (E_RNA) where: Base-Base interactions energy: -343.036 where: short stacking energy: -135.713 Base-Backbone interact. energy: 2.395 local terms energy: -150.321979 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -38.757 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: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -454.553516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.553516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.621305 (E_RNA) where: Base-Base interactions energy: -331.825 where: short stacking energy: -136.623 Base-Backbone interact. energy: -1.064 local terms energy: -129.732806 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -456.621800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.621800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.991502 (E_RNA) where: Base-Base interactions energy: -320.226 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.551 local terms energy: -140.214184 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -40.617 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -442.276951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.276951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.511203 (E_RNA) where: Base-Base interactions energy: -313.246 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.291 local terms energy: -130.974070 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 2.234 (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: 108 Temperature: 1.250000 Total energy: -434.079838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.079838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.069653 (E_RNA) where: Base-Base interactions energy: -314.512 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.063 local terms energy: -125.494742 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -37.302 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -400.391170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.391170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.172740 (E_RNA) where: Base-Base interactions energy: -279.374 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.998 local terms energy: -125.801072 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -31.686 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: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -374.210895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.210895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.492674 (E_RNA) where: Base-Base interactions energy: -268.270 where: short stacking energy: -103.265 Base-Backbone interact. energy: -0.295 local terms energy: -107.927772 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -23.484 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: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -540.929203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.005318 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.045 local terms energy: -168.575101 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -518.157908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.157908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610832 (E_RNA) where: Base-Base interactions energy: -357.188 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.889 local terms energy: -168.533480 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.143 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: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -523.254813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.254813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.225707 (E_RNA) where: Base-Base interactions energy: -369.335 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.330 local terms energy: -162.560672 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 8.971 (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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -488.798936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.798936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.975791 (E_RNA) where: Base-Base interactions energy: -349.950 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.731 local terms energy: -139.293932 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -445.267533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.267533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.278996 (E_RNA) where: Base-Base interactions energy: -303.827 where: short stacking energy: -129.420 Base-Backbone interact. energy: -0.500 local terms energy: -145.951933 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -40.209 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -426.585268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.585268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.342678 (E_RNA) where: Base-Base interactions energy: -283.167 where: short stacking energy: -124.677 Base-Backbone interact. energy: -1.014 local terms energy: -145.161875 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -475.872495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.872495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.673548 (E_RNA) where: Base-Base interactions energy: -319.607 where: short stacking energy: -147.564 Base-Backbone interact. energy: -1.292 local terms energy: -159.774339 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -47.851 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -437.087900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.087900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.027972 (E_RNA) where: Base-Base interactions energy: -305.554 where: short stacking energy: -131.609 Base-Backbone interact. energy: -0.266 local terms energy: -135.208660 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -36.290 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: 109 Temperature: 1.300000 Total energy: -411.646390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.646390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.842316 (E_RNA) where: Base-Base interactions energy: -287.423 where: short stacking energy: -108.697 Base-Backbone interact. energy: -0.304 local terms energy: -130.115034 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -26.303 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -397.478597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.478597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.988148 (E_RNA) where: Base-Base interactions energy: -283.397 where: short stacking energy: -118.679 Base-Backbone interact. energy: 1.827 local terms energy: -119.418376 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -550.009003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.009003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.531682 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.159 local terms energy: -165.220680 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -44.676 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -527.302218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.302218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625746 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.180 local terms energy: -164.931422 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -49.362 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -536.559700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.559700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410567 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.851 local terms energy: -162.753571 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -48.985 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -502.048181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.048181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.089084 (E_RNA) where: Base-Base interactions energy: -348.518 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.993 local terms energy: -154.579053 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -443.816592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.816592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.325890 (E_RNA) where: Base-Base interactions energy: -313.587 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.219 local terms energy: -131.520155 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 1.509 (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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -468.498780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.498780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.219273 (E_RNA) where: Base-Base interactions energy: -327.102 where: short stacking energy: -133.450 Base-Backbone interact. energy: -0.029 local terms energy: -147.088024 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -40.466 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -420.171661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.171661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.390828 (E_RNA) where: Base-Base interactions energy: -282.231 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.305 local terms energy: -141.855028 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -29.877 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: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -438.873136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.873136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.197093 (E_RNA) where: Base-Base interactions energy: -320.061 where: short stacking energy: -139.964 Base-Backbone interact. energy: 0.305 local terms energy: -124.440461 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -36.241 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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -409.914951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.914951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.579626 (E_RNA) where: Base-Base interactions energy: -298.582 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.375 local terms energy: -112.622935 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -27.054 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: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -388.606586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.606586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.584754 (E_RNA) where: Base-Base interactions energy: -275.106 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.781 local terms energy: -115.697819 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -535.838359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.250376 (E_RNA) where: Base-Base interactions energy: -377.313 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.485 local terms energy: -164.452545 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.806 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -540.045957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.771919 (E_RNA) where: Base-Base interactions energy: -390.807 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.428 local terms energy: -156.537590 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 7.726 (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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -505.649758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.649758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.363338 (E_RNA) where: Base-Base interactions energy: -370.122 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.306 local terms energy: -138.935886 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.098 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -482.282684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.282684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.231219 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -142.232 Base-Backbone interact. energy: -0.147 local terms energy: -142.936066 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -38.923 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -466.274794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.274794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.010135 (E_RNA) where: Base-Base interactions energy: -330.098 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.030 local terms energy: -138.882367 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -453.567836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.567836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.596029 (E_RNA) where: Base-Base interactions energy: -324.086 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.770 local terms energy: -134.740243 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -37.535 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: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -409.486847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.486847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.658225 (E_RNA) where: Base-Base interactions energy: -276.937 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.522 local terms energy: -134.199382 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -34.340 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -436.086586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.086586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.179090 (E_RNA) where: Base-Base interactions energy: -317.906 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.186 local terms energy: -124.086885 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -391.611881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.611881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.213076 (E_RNA) where: Base-Base interactions energy: -264.331 where: short stacking energy: -106.373 Base-Backbone interact. energy: -0.398 local terms energy: -130.483995 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -25.810 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -398.571931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.571931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.511405 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -122.307 Base-Backbone interact. energy: -0.958 local terms energy: -117.402614 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -30.007 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -543.579293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.579293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.338074 (E_RNA) where: Base-Base interactions energy: -387.768 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.639 local terms energy: -160.931161 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -47.171 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -537.629547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.629547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498212 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.098 local terms energy: -160.695069 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -44.746 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: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -516.771989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.771989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.326079 (E_RNA) where: Base-Base interactions energy: -356.327 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.148 local terms energy: -164.850545 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -484.880949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.880949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.496639 (E_RNA) where: Base-Base interactions energy: -350.258 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.447 local terms energy: -142.792161 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -481.992012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.992012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.254929 (E_RNA) where: Base-Base interactions energy: -334.587 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.470 local terms energy: -151.197955 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -42.753 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -452.709972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.709972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.058318 (E_RNA) where: Base-Base interactions energy: -312.334 where: short stacking energy: -131.499 Base-Backbone interact. energy: -0.039 local terms energy: -145.684916 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -429.888955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.888955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.001340 (E_RNA) where: Base-Base interactions energy: -300.347 where: short stacking energy: -125.425 Base-Backbone interact. energy: -0.362 local terms energy: -133.292863 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -395.615569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.615569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.765536 (E_RNA) where: Base-Base interactions energy: -259.137 where: short stacking energy: -113.384 Base-Backbone interact. energy: -0.225 local terms energy: -139.403334 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -40.966 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: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -391.972921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.972921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.881377 (E_RNA) where: Base-Base interactions energy: -279.373 where: short stacking energy: -111.926 Base-Backbone interact. energy: 0.471 local terms energy: -114.979052 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -27.995 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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -392.000833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.000833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.355378 (E_RNA) where: Base-Base interactions energy: -273.974 where: short stacking energy: -103.104 Base-Backbone interact. energy: 2.294 local terms energy: -120.675894 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -537.541823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.541823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.745823 (E_RNA) where: Base-Base interactions energy: -378.678 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.617 local terms energy: -163.450801 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -536.186058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.335505 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -162.586 Base-Backbone interact. energy: -1.051 local terms energy: -150.516926 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -44.921 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: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -522.656249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.656249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.099039 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.209 local terms energy: -155.656112 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -44.587 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -497.118613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.118613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.358847 (E_RNA) where: Base-Base interactions energy: -343.665 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.251 local terms energy: -158.442168 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -47.756 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -475.413014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.413014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.378904 (E_RNA) where: Base-Base interactions energy: -340.220 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.056 local terms energy: -140.103364 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -41.595 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -459.289979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.289979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.185037 (E_RNA) where: Base-Base interactions energy: -333.068 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.266 local terms energy: -132.851619 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -413.066239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.066239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.001866 (E_RNA) where: Base-Base interactions energy: -293.030 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.528 local terms energy: -121.443961 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -33.107 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -413.262624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.262624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.565429 (E_RNA) where: Base-Base interactions energy: -284.503 where: short stacking energy: -127.519 Base-Backbone interact. energy: -1.177 local terms energy: -133.885828 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -35.242 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -383.382611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.382611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.207270 (E_RNA) where: Base-Base interactions energy: -260.406 where: short stacking energy: -111.924 Base-Backbone interact. energy: -2.150 local terms energy: -125.651637 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -32.245 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -397.160054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.160054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.496454 (E_RNA) where: Base-Base interactions energy: -279.493 where: short stacking energy: -127.280 Base-Backbone interact. energy: -0.325 local terms energy: -119.678517 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -33.627 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -546.320922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662702 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.162 local terms energy: -165.631040 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -46.742 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -532.609126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.609126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.490946 (E_RNA) where: Base-Base interactions energy: -376.052 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.299 local terms energy: -163.139741 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -46.130 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: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -523.649882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.649882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.967501 (E_RNA) where: Base-Base interactions energy: -364.726 where: short stacking energy: -154.994 Base-Backbone interact. energy: -1.418 local terms energy: -162.824049 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -43.716 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -504.389344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.753810 (E_RNA) where: Base-Base interactions energy: -356.665 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.877 local terms energy: -154.212054 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -47.060 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -498.443411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.443411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664037 (E_RNA) where: Base-Base interactions energy: -357.360 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.086 local terms energy: -147.217779 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -41.836 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -454.319569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.319569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.237324 (E_RNA) where: Base-Base interactions energy: -325.575 where: short stacking energy: -133.081 Base-Backbone interact. energy: -0.264 local terms energy: -134.398856 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -447.845070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.845070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.375858 (E_RNA) where: Base-Base interactions energy: -298.477 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.696 local terms energy: -150.203656 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 1.531 (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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -408.672050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.672050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.688515 (E_RNA) where: Base-Base interactions energy: -280.129 where: short stacking energy: -112.955 Base-Backbone interact. energy: -0.702 local terms energy: -129.856795 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -428.769233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.769233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.867552 (E_RNA) where: Base-Base interactions energy: -299.705 where: short stacking energy: -126.167 Base-Backbone interact. energy: -0.258 local terms energy: -133.905171 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -37.263 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -377.934755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.934755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.394203 (E_RNA) where: Base-Base interactions energy: -265.778 where: short stacking energy: -105.835 Base-Backbone interact. energy: -0.174 local terms energy: -119.442269 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 7.459 (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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -540.055306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.055306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.390488 (E_RNA) where: Base-Base interactions energy: -380.566 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.144 local terms energy: -166.680494 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 7.335 (S_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: 115 Temperature: 0.950000 Total energy: -530.987873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075748 (E_RNA) where: Base-Base interactions energy: -369.030 where: short stacking energy: -144.972 Base-Backbone interact. energy: -0.194 local terms energy: -164.852568 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 3.088 (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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -526.247797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.247797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.936573 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.095 local terms energy: -163.268218 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -520.381209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.381209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.104944 (E_RNA) where: Base-Base interactions energy: -375.059 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.622 local terms energy: -150.424174 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -42.985 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -482.999053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.999053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.256618 (E_RNA) where: Base-Base interactions energy: -333.153 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.103013 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 5.258 (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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -483.656441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.656441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400446 (E_RNA) where: Base-Base interactions energy: -340.202 where: short stacking energy: -144.163 Base-Backbone interact. energy: 0.030 local terms energy: -149.228026 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 5.744 (S_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: 115 Temperature: 1.200000 Total energy: -429.835273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.835273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.033169 (E_RNA) where: Base-Base interactions energy: -303.153 where: short stacking energy: -120.882 Base-Backbone interact. energy: -1.164 local terms energy: -129.715746 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -435.227199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.227199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.523978 (E_RNA) where: Base-Base interactions energy: -292.394 where: short stacking energy: -123.818 Base-Backbone interact. energy: -1.132 local terms energy: -143.998786 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -36.423 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -389.988737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.988737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.974213 (E_RNA) where: Base-Base interactions energy: -279.455 where: short stacking energy: -113.772 Base-Backbone interact. energy: 0.541 local terms energy: -114.059968 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -337.872679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.872679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.482252 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -99.957 Base-Backbone interact. energy: -0.273 local terms energy: -112.364769 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -24.712 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -537.316391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.316391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.396430 (E_RNA) where: Base-Base interactions energy: -379.223 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.168 local terms energy: -163.005081 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -533.233430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.233430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.626048 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.313 local terms energy: -172.742333 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 6.393 (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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -501.958400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.958400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.187781 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.018 local terms energy: -160.032415 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -513.168205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.168205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.691436 (E_RNA) where: Base-Base interactions energy: -363.757 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.239 local terms energy: -153.696017 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 4.523 (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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -509.806281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.806281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.219664 (E_RNA) where: Base-Base interactions energy: -365.770 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.301 local terms energy: -150.148716 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -47.209 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: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -463.855709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.855709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.142243 (E_RNA) where: Base-Base interactions energy: -323.197 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.834 local terms energy: -147.110801 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -39.784 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: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -446.111287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.111287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.841236 (E_RNA) where: Base-Base interactions energy: -307.991 where: short stacking energy: -132.942 Base-Backbone interact. energy: 0.180 local terms energy: -144.030481 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -39.846 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -416.598800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.598800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.243385 (E_RNA) where: Base-Base interactions energy: -305.569 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.403 local terms energy: -116.270875 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -390.266153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.266153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.457008 (E_RNA) where: Base-Base interactions energy: -266.089 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.857 local terms energy: -128.511246 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -26.551 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: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -364.503536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.503536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.803740 (E_RNA) where: Base-Base interactions energy: -261.408 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.082 local terms energy: -106.314227 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 3.300 (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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -540.833973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.697262 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.494 local terms energy: -168.780890 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 4.863 (S_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: 117 Temperature: 0.950000 Total energy: -532.593181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.593181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.343928 (E_RNA) where: Base-Base interactions energy: -369.245 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.167 local terms energy: -169.931823 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -46.716 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -514.409342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.326627 (E_RNA) where: Base-Base interactions energy: -355.867 where: short stacking energy: -152.932 Base-Backbone interact. energy: -1.094 local terms energy: -163.365621 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -44.464 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -507.748229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.748229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.179002 (E_RNA) where: Base-Base interactions energy: -355.760 where: short stacking energy: -150.770 Base-Backbone interact. energy: -1.074 local terms energy: -157.345333 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -46.628 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -506.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062138 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.124 local terms energy: -151.864251 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -42.789 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: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -460.493413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.493413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.424163 (E_RNA) where: Base-Base interactions energy: -314.406 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.215 local terms energy: -150.802852 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -454.840538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.840538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.262834 (E_RNA) where: Base-Base interactions energy: -322.908 where: short stacking energy: -129.363 Base-Backbone interact. energy: -0.767 local terms energy: -135.588261 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -371.121134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.121134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.269373 (E_RNA) where: Base-Base interactions energy: -254.468 where: short stacking energy: -106.917 Base-Backbone interact. energy: -1.580 local terms energy: -122.221456 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 7.148 (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: 117 Temperature: 1.300000 Total energy: -406.313080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.313080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.124933 (E_RNA) where: Base-Base interactions energy: -276.161 where: short stacking energy: -110.312 Base-Backbone interact. energy: 1.130 local terms energy: -132.093949 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -379.630912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.630912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.835702 (E_RNA) where: Base-Base interactions energy: -260.081 where: short stacking energy: -118.396 Base-Backbone interact. energy: 1.819 local terms energy: -123.574043 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -29.792 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -547.632679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.744065 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.200 local terms energy: -164.886054 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -535.216195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.216195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796045 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.117 local terms energy: -165.901551 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -48.282 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: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -516.866276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.866276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.709736 (E_RNA) where: Base-Base interactions energy: -355.509 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.002 local terms energy: -166.199004 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 4.843 (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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -498.399660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.399660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.799356 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.541 local terms energy: -146.531690 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -43.684 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -491.924942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.924942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.273625 (E_RNA) where: Base-Base interactions energy: -344.619 where: short stacking energy: -145.934 Base-Backbone interact. energy: -0.090 local terms energy: -154.564287 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -450.758327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.758327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.665591 (E_RNA) where: Base-Base interactions energy: -307.351 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.513 local terms energy: -146.802304 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -416.799926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.799926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.896899 (E_RNA) where: Base-Base interactions energy: -290.728 where: short stacking energy: -123.633 Base-Backbone interact. energy: -0.182 local terms energy: -126.987444 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -435.206849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.206849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.220900 (E_RNA) where: Base-Base interactions energy: -306.172 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.266 local terms energy: -133.782181 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -36.704 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: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -416.888539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.888539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.235935 (E_RNA) where: Base-Base interactions energy: -276.580 where: short stacking energy: -128.452 Base-Backbone interact. energy: -0.017 local terms energy: -142.639297 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -36.620 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: 118 Temperature: 1.350000 Total energy: -374.306015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.306015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.718236 (E_RNA) where: Base-Base interactions energy: -265.474 where: short stacking energy: -106.119 Base-Backbone interact. energy: -0.796 local terms energy: -115.448640 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 7.412 (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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -539.692943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.692943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242957 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.121 local terms energy: -167.251592 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -512.861536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.861536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.803600 (E_RNA) where: Base-Base interactions energy: -354.074 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.061 local terms energy: -163.668517 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.775 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: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -527.534234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.534234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.156167 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.554 local terms energy: -160.722337 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -44.071 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: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -505.757363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.492381 (E_RNA) where: Base-Base interactions energy: -350.930 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.048 local terms energy: -160.514031 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.624 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -484.861869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.861869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.716927 (E_RNA) where: Base-Base interactions energy: -351.833 where: short stacking energy: -134.859 Base-Backbone interact. energy: 2.419 local terms energy: -141.302690 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -33.978 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -467.263484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.263484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.467245 (E_RNA) where: Base-Base interactions energy: -335.537 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.567 local terms energy: -139.363722 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -381.902434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.902434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.784791 (E_RNA) where: Base-Base interactions energy: -258.988 where: short stacking energy: -104.880 Base-Backbone interact. energy: -0.685 local terms energy: -127.111726 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 4.882 (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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -431.449337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.449337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.415667 (E_RNA) where: Base-Base interactions energy: -305.959 where: short stacking energy: -128.553 Base-Backbone interact. energy: -0.076 local terms energy: -133.380494 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 7.966 (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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -391.087839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.087839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.717774 (E_RNA) where: Base-Base interactions energy: -270.804 where: short stacking energy: -115.548 Base-Backbone interact. energy: -0.367 local terms energy: -120.546648 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -373.971325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.971325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.469267 (E_RNA) where: Base-Base interactions energy: -268.065 where: short stacking energy: -107.475 Base-Backbone interact. energy: -1.680 local terms energy: -111.723909 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 7.498 (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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -539.499334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.499334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.341535 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.080 local terms energy: -161.832455 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.514 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: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -538.876235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.876235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212016 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.002 local terms energy: -174.043113 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -47.594 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -507.813580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.813580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.074556 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.430 local terms energy: -150.100834 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -39.559 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -490.760698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.760698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.845956 (E_RNA) where: Base-Base interactions energy: -342.222 where: short stacking energy: -154.741 Base-Backbone interact. energy: 0.007 local terms energy: -153.630796 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -464.347751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.347751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.455720 (E_RNA) where: Base-Base interactions energy: -336.667 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.339 local terms energy: -135.449638 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -36.586 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -469.542237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.542237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.931233 (E_RNA) where: Base-Base interactions energy: -352.844 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.361 local terms energy: -123.726304 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 7.389 (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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -436.843477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.843477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.908985 (E_RNA) where: Base-Base interactions energy: -308.858 where: short stacking energy: -127.625 Base-Backbone interact. energy: -0.305 local terms energy: -132.745921 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -31.239 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -379.682475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.682475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.721909 (E_RNA) where: Base-Base interactions energy: -262.204 where: short stacking energy: -97.635 Base-Backbone interact. energy: -0.367 local terms energy: -122.150791 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -20.113 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -359.289373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.289373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.639087 (E_RNA) where: Base-Base interactions energy: -241.980 where: short stacking energy: -101.224 Base-Backbone interact. energy: -0.562 local terms energy: -123.096594 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -373.153907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.153907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.068449 (E_RNA) where: Base-Base interactions energy: -246.489 where: short stacking energy: -101.705 Base-Backbone interact. energy: -1.354 local terms energy: -131.225492 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -530.176732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.176732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.479063 (E_RNA) where: Base-Base interactions energy: -364.194 where: short stacking energy: -153.608 Base-Backbone interact. energy: -1.141 local terms energy: -169.143636 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 4.302 (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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -531.094761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.065582 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.307 local terms energy: -167.878882 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.432 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -511.144928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.144928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.591569 (E_RNA) where: Base-Base interactions energy: -361.297 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.084 local terms energy: -156.210225 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -45.437 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -497.344119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.344119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.449688 (E_RNA) where: Base-Base interactions energy: -335.067 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.071 local terms energy: -166.311704 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -42.342 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: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -467.150217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.150217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678473 (E_RNA) where: Base-Base interactions energy: -332.329 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.110 local terms energy: -140.239934 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -475.783610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.783610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.905671 (E_RNA) where: Base-Base interactions energy: -338.440 where: short stacking energy: -132.793 Base-Backbone interact. energy: -1.236 local terms energy: -143.229768 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -444.948137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.948137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.305275 (E_RNA) where: Base-Base interactions energy: -325.276 where: short stacking energy: -130.143 Base-Backbone interact. energy: -0.825 local terms energy: -125.204902 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -29.369 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -385.392463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.392463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.068310 (E_RNA) where: Base-Base interactions energy: -262.876 where: short stacking energy: -105.369 Base-Backbone interact. energy: -0.601 local terms energy: -124.591234 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -33.978 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -364.849528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.849528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.314677 (E_RNA) where: Base-Base interactions energy: -249.604 where: short stacking energy: -102.180 Base-Backbone interact. energy: -1.515 local terms energy: -119.195013 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -26.628 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -348.749710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.749710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.171869 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -98.818 Base-Backbone interact. energy: -0.334 local terms energy: -120.964075 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -30.563 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: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -537.109329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.109329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320048 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.090 local terms energy: -163.805005 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -530.987510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493510 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.300 local terms energy: -160.249421 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -44.757 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -517.762614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.762614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.402001 (E_RNA) where: Base-Base interactions energy: -362.236 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.237 local terms energy: -160.929240 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. 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: -483.981604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.981604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.121600 (E_RNA) where: Base-Base interactions energy: -337.916 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.068 local terms energy: -152.138033 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -39.929 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -487.040378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.040378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.275517 (E_RNA) where: Base-Base interactions energy: -343.012 where: short stacking energy: -135.747 Base-Backbone interact. energy: -0.436 local terms energy: -147.826829 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -477.423938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.423938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.327772 (E_RNA) where: Base-Base interactions energy: -342.667 where: short stacking energy: -147.836 Base-Backbone interact. energy: 1.665 local terms energy: -140.325903 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -443.280599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.280599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.154692 (E_RNA) where: Base-Base interactions energy: -316.045 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.330 local terms energy: -131.779850 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -39.950 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -371.333386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.333386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.580350 (E_RNA) where: Base-Base interactions energy: -257.453 where: short stacking energy: -115.408 Base-Backbone interact. energy: 1.720 local terms energy: -116.848190 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -19.401 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -358.893079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.893079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.800896 (E_RNA) where: Base-Base interactions energy: -235.239 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.988 local terms energy: -125.573801 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 2.908 (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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -352.810913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.810913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.534512 (E_RNA) where: Base-Base interactions energy: -250.958 where: short stacking energy: -104.396 Base-Backbone interact. energy: -0.664 local terms energy: -104.912685 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -16.293 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: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -544.744282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.744282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.176173 (E_RNA) where: Base-Base interactions energy: -376.456 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.099 local terms energy: -175.621476 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -530.006626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.006626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.941257 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.010 local terms energy: -164.976931 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -512.215260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.338038 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -151.149 Base-Backbone interact. energy: 0.043 local terms energy: -162.745389 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.542 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: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -509.437300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.437300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846547 (E_RNA) where: Base-Base interactions energy: -364.972 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.404 local terms energy: -150.469719 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.127 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -462.106153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.106153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.255700 (E_RNA) where: Base-Base interactions energy: -314.730 where: short stacking energy: -136.871 Base-Backbone interact. energy: -0.057 local terms energy: -155.468733 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -491.025511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.025511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.665596 (E_RNA) where: Base-Base interactions energy: -347.966 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.002 local terms energy: -148.697196 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -49.248 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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -468.820556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.820556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.790483 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -139.517 Base-Backbone interact. energy: 0.283 local terms energy: -141.835900 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -375.180189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.180189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.974905 (E_RNA) where: Base-Base interactions energy: -254.770 where: short stacking energy: -111.110 Base-Backbone interact. energy: 0.232 local terms energy: -126.437092 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -28.992 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -397.152077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.152077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.750650 (E_RNA) where: Base-Base interactions energy: -274.133 where: short stacking energy: -125.305 Base-Backbone interact. energy: -0.336 local terms energy: -125.282104 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -342.905923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.905923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.143757 (E_RNA) where: Base-Base interactions energy: -236.464 where: short stacking energy: -89.330 Base-Backbone interact. energy: -1.118 local terms energy: -108.562045 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -539.389581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.389581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.422406 (E_RNA) where: Base-Base interactions energy: -385.269 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.116 local terms energy: -160.037848 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -47.426 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -513.355042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.355042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.475676 (E_RNA) where: Base-Base interactions energy: -368.659 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.919 local terms energy: -151.897278 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.627 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -504.567926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.567926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.598925 (E_RNA) where: Base-Base interactions energy: -342.878 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.445 local terms energy: -167.276499 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -47.849 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: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -513.167807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.167807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.571894 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.280 local terms energy: -150.118377 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -46.755 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -483.232103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.782283 (E_RNA) where: Base-Base interactions energy: -344.622 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.029 local terms energy: -143.130960 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -39.649 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -463.469303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.469303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.295902 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -135.206 Base-Backbone interact. energy: -0.514 local terms energy: -138.923010 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 4.827 (S_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: 124 Temperature: 1.200000 Total energy: -451.524409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.524409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.368378 (E_RNA) where: Base-Base interactions energy: -319.286 where: short stacking energy: -136.041 Base-Backbone interact. energy: -0.639 local terms energy: -139.443712 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 7.844 (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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -387.518768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.518768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.259289 (E_RNA) where: Base-Base interactions energy: -253.763 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.574 local terms energy: -137.922294 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 4.741 (S_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: 124 Temperature: 1.300000 Total energy: -360.093225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.093225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.358133 (E_RNA) where: Base-Base interactions energy: -257.425 where: short stacking energy: -109.253 Base-Backbone interact. energy: -1.066 local terms energy: -106.866976 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 5.265 (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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -381.224646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.224646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.857032 (E_RNA) where: Base-Base interactions energy: -269.656 where: short stacking energy: -111.584 Base-Backbone interact. energy: -1.231 local terms energy: -111.970005 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -542.278110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.278110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.081077 (E_RNA) where: Base-Base interactions energy: -386.124 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.226 local terms energy: -161.731624 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 5.803 (S_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: 125 Temperature: 0.950000 Total energy: -511.159346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.159346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.018063 (E_RNA) where: Base-Base interactions energy: -355.979 where: short stacking energy: -147.160 Base-Backbone interact. energy: -1.029 local terms energy: -158.010643 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -47.043 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: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -505.076897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.076897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.797995 (E_RNA) where: Base-Base interactions energy: -357.844 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.322 local terms energy: -154.632585 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -48.525 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: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -506.119083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.119083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.794345 (E_RNA) where: Base-Base interactions energy: -360.850 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.096 local terms energy: -152.848480 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 7.675 (S_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: 125 Temperature: 1.100000 Total energy: -470.515203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.515203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.534118 (E_RNA) where: Base-Base interactions energy: -331.448 where: short stacking energy: -145.182 Base-Backbone interact. energy: 0.889 local terms energy: -144.974352 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -46.394 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: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -446.296899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.296899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.137038 (E_RNA) where: Base-Base interactions energy: -319.925 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.091 local terms energy: -133.120694 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -37.627 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -476.687275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.687275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.103182 (E_RNA) where: Base-Base interactions energy: -342.720 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.111 local terms energy: -140.271970 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 6.416 (S_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: 125 Temperature: 1.250000 Total energy: -388.057585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.057585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.682408 (E_RNA) where: Base-Base interactions energy: -279.634 where: short stacking energy: -131.489 Base-Backbone interact. energy: -0.681 local terms energy: -115.366775 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 7.625 (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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -351.604580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.604580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.568393 (E_RNA) where: Base-Base interactions energy: -252.187 where: short stacking energy: -106.810 Base-Backbone interact. energy: -0.558 local terms energy: -101.823219 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -362.317527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.317527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.099391 (E_RNA) where: Base-Base interactions energy: -247.660 where: short stacking energy: -121.899 Base-Backbone interact. energy: -0.009 local terms energy: -117.430034 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -27.398 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -541.493855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.493855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.548085 (E_RNA) where: Base-Base interactions energy: -390.301 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.061 local terms energy: -157.185681 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -43.599 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -517.088283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.088283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.248659 (E_RNA) where: Base-Base interactions energy: -356.206 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.076 local terms energy: -166.966214 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -524.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898732 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.084 local terms energy: -163.537032 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -514.223899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.223899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484340 (E_RNA) where: Base-Base interactions energy: -363.688 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.444 local terms energy: -155.352446 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 5.260 (S_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: 126 Temperature: 1.100000 Total energy: -474.947443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.947443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.265496 (E_RNA) where: Base-Base interactions energy: -330.792 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.456 local terms energy: -149.016826 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -43.742 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -467.981908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.981908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.813116 (E_RNA) where: Base-Base interactions energy: -327.531 where: short stacking energy: -141.588 Base-Backbone interact. energy: -0.600 local terms energy: -144.682200 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -458.104312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.104312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.462130 (E_RNA) where: Base-Base interactions energy: -333.570 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.269 local terms energy: -131.623395 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -365.447987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.447987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.748670 (E_RNA) where: Base-Base interactions energy: -264.652 where: short stacking energy: -105.985 Base-Backbone interact. energy: -0.469 local terms energy: -104.627923 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 4.301 (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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -415.953223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.953223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.741069 (E_RNA) where: Base-Base interactions energy: -298.988 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.466 local terms energy: -124.287650 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 7.788 (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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -367.350489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.350489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.333211 (E_RNA) where: Base-Base interactions energy: -245.824 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.913 local terms energy: -125.596232 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -24.361 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -534.249696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.249696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.366371 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -151.901 Base-Backbone interact. energy: 1.353 local terms energy: -159.216636 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -41.147 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -525.937347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.937347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.875703 (E_RNA) where: Base-Base interactions energy: -372.604 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.037 local terms energy: -158.234794 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.055 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -516.798519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.798519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.515587 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.136 local terms energy: -164.594519 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -44.125 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -498.136445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.136445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.276749 (E_RNA) where: Base-Base interactions energy: -355.222 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.213 local terms energy: -146.842218 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.829 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: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -482.438946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.438946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.657397 (E_RNA) where: Base-Base interactions energy: -344.974 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.082 local terms energy: -141.600866 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -478.271719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.271719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.049793 (E_RNA) where: Base-Base interactions energy: -340.730 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.134 local terms energy: -144.185835 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -428.582739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.582739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.122026 (E_RNA) where: Base-Base interactions energy: -304.366 where: short stacking energy: -131.792 Base-Backbone interact. energy: 1.266 local terms energy: -131.022692 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -34.377 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -412.011436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.011436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.469540 (E_RNA) where: Base-Base interactions energy: -294.019 where: short stacking energy: -123.730 Base-Backbone interact. energy: -0.268 local terms energy: -124.182585 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -35.380 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -350.295563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.295563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.506482 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -87.572 Base-Backbone interact. energy: -1.015 local terms energy: -121.642455 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -20.601 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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -337.976288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.976288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.978806 (E_RNA) where: Base-Base interactions energy: -232.802 where: short stacking energy: -95.105 Base-Backbone interact. energy: -0.339 local terms energy: -109.838059 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -15.620 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -522.122827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.350453 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.651 local terms energy: -157.935376 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -523.774790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.774790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.507671 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.298 local terms energy: -162.332839 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -44.754 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -508.534084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.534084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.572576 (E_RNA) where: Base-Base interactions energy: -364.748 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.123 local terms energy: -149.701357 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -505.914560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.914560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.264213 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.006 local terms energy: -155.305938 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -47.977 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -496.813475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.813475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.466021 (E_RNA) where: Base-Base interactions energy: -355.559 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.184 local terms energy: -147.722815 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -44.664 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: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -457.812274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.812274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.060702 (E_RNA) where: Base-Base interactions energy: -321.591 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.251 local terms energy: -143.218002 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -440.307697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.307697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.413850 (E_RNA) where: Base-Base interactions energy: -306.946 where: short stacking energy: -132.889 Base-Backbone interact. energy: 0.227 local terms energy: -141.695442 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -37.290 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: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -443.906112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.906112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.472093 (E_RNA) where: Base-Base interactions energy: -309.344 where: short stacking energy: -127.699 Base-Backbone interact. energy: -0.082 local terms energy: -140.046439 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -40.363 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -361.249696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.249696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.265465 (E_RNA) where: Base-Base interactions energy: -246.051 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.256 local terms energy: -118.958009 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -333.360834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.360834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.446951 (E_RNA) where: Base-Base interactions energy: -237.270 where: short stacking energy: -90.638 Base-Backbone interact. energy: 0.066 local terms energy: -98.242904 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -13.416 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -534.105205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.105205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.002507 (E_RNA) where: Base-Base interactions energy: -376.947 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.006 local terms energy: -161.049166 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -520.519346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.519346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.652295 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -156.543 Base-Backbone interact. energy: 0.283 local terms energy: -163.096068 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -47.894 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -511.506625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.506625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625418 (E_RNA) where: Base-Base interactions energy: -378.831 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.802 local terms energy: -138.992415 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -513.762547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.762547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.792149 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.793 local terms energy: -152.326095 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -42.172 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: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -487.390972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.390972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.833848 (E_RNA) where: Base-Base interactions energy: -348.750 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.113 local terms energy: -145.971345 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -453.492321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.492321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.844046 (E_RNA) where: Base-Base interactions energy: -319.384 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.111 local terms energy: -141.349003 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -444.852335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.852335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.929904 (E_RNA) where: Base-Base interactions energy: -307.355 where: short stacking energy: -138.350 Base-Backbone interact. energy: 0.490 local terms energy: -144.064781 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -36.563 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -439.367397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.367397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.531056 (E_RNA) where: Base-Base interactions energy: -310.852 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.413 local terms energy: -136.266666 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -342.553197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.553197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.762802 (E_RNA) where: Base-Base interactions energy: -236.637 where: short stacking energy: -94.381 Base-Backbone interact. energy: -0.650 local terms energy: -109.475438 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -356.521185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.521185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.167592 (E_RNA) where: Base-Base interactions energy: -245.832 where: short stacking energy: -92.465 Base-Backbone interact. energy: 0.575 local terms energy: -115.911174 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 4.646 (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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -534.802089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.802089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321637 (E_RNA) where: Base-Base interactions energy: -375.426 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.020 local terms energy: -164.876000 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.219 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -526.089525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.089525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861043 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.397 local terms energy: -159.076374 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -43.596 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -520.196013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.196013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.356646 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.749 local terms energy: -163.624442 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.885 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -508.719286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.719286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150482 (E_RNA) where: Base-Base interactions energy: -357.713 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.113 local terms energy: -156.324333 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 5.431 (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: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -477.819842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.819842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.647675 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.082 local terms energy: -156.569444 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -480.556475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.556475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.208802 (E_RNA) where: Base-Base interactions energy: -330.523 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.018 local terms energy: -155.668532 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 5.652 (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: 130 Temperature: 1.200000 Total energy: -443.023818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.023818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.213674 (E_RNA) where: Base-Base interactions energy: -310.509 where: short stacking energy: -127.950 Base-Backbone interact. energy: -0.260 local terms energy: -138.444606 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -37.003 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -436.726882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.726882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.426233 (E_RNA) where: Base-Base interactions energy: -309.185 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.830 local terms energy: -135.411296 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -353.546350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.546350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.043726 (E_RNA) where: Base-Base interactions energy: -258.790 where: short stacking energy: -102.003 Base-Backbone interact. energy: 1.730 local terms energy: -100.983735 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -340.347911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.347911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.175534 (E_RNA) where: Base-Base interactions energy: -240.064 where: short stacking energy: -101.159 Base-Backbone interact. energy: -0.944 local terms energy: -105.166994 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -543.950151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.576159 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.017 local terms energy: -167.017653 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.238 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: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -528.589282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.376198 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.452 local terms energy: -165.239267 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -503.800331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.800331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221751 (E_RNA) where: Base-Base interactions energy: -353.974 where: short stacking energy: -143.838 Base-Backbone interact. energy: -0.908 local terms energy: -157.339779 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -471.770542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.770542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.070998 (E_RNA) where: Base-Base interactions energy: -339.221 where: short stacking energy: -148.201 Base-Backbone interact. energy: -0.709 local terms energy: -139.141037 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -473.689481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.689481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488652 (E_RNA) where: Base-Base interactions energy: -343.016 where: short stacking energy: -140.694 Base-Backbone interact. energy: -1.803 local terms energy: -135.669546 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -457.177837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.177837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.152422 (E_RNA) where: Base-Base interactions energy: -328.861 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.147 local terms energy: -134.144738 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -430.575862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.575862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.712004 (E_RNA) where: Base-Base interactions energy: -295.035 where: short stacking energy: -129.664 Base-Backbone interact. energy: 0.664 local terms energy: -137.341363 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -387.535329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.535329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.411238 (E_RNA) where: Base-Base interactions energy: -287.961 where: short stacking energy: -123.307 Base-Backbone interact. energy: -1.647 local terms energy: -99.802769 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -23.255 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -364.171983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.171983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.916707 (E_RNA) where: Base-Base interactions energy: -243.942 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.351 local terms energy: -125.623440 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -22.504 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: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -341.125964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.125964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.486326 (E_RNA) where: Base-Base interactions energy: -242.271 where: short stacking energy: -102.399 Base-Backbone interact. energy: -0.199 local terms energy: -107.016589 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 8.360 (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: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -541.920544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.920544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.310783 (E_RNA) where: Base-Base interactions energy: -390.811 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.627 local terms energy: -157.872941 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -40.539 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -533.055338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.055338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006238 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.155 local terms energy: -164.111737 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.528 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -494.256057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.256057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.724899 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.741 local terms energy: -150.028887 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 5.469 (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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -500.526778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.315613 (E_RNA) where: Base-Base interactions energy: -362.731 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.404 local terms energy: -145.181254 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 7.789 (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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -454.083081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.083081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.712930 (E_RNA) where: Base-Base interactions energy: -323.359 where: short stacking energy: -135.533 Base-Backbone interact. energy: -0.301 local terms energy: -137.052060 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -43.503 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: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -473.345609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.345609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.243348 (E_RNA) where: Base-Base interactions energy: -342.725 where: short stacking energy: -138.603 Base-Backbone interact. energy: -0.541 local terms energy: -134.977006 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -454.893324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.893324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.882968 (E_RNA) where: Base-Base interactions energy: -318.572 where: short stacking energy: -130.274 Base-Backbone interact. energy: -0.804 local terms energy: -141.507149 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -41.387 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -383.313309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.313309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.826939 (E_RNA) where: Base-Base interactions energy: -262.757 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.879 local terms energy: -121.191179 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -32.811 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -393.582058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.582058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.340038 (E_RNA) where: Base-Base interactions energy: -272.450 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.807 local terms energy: -124.082566 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -341.037901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.037901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.633180 (E_RNA) where: Base-Base interactions energy: -223.961 where: short stacking energy: -91.505 Base-Backbone interact. energy: 1.379 local terms energy: -124.050798 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -23.450 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: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -547.613328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.822573 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.276 local terms energy: -156.625260 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -531.767427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.377836 (E_RNA) where: Base-Base interactions energy: -367.897 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.183 local terms energy: -169.298307 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -46.639 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -497.822085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.822085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.634412 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.002 local terms energy: -153.026541 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -48.075 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: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -479.849552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.849552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.308467 (E_RNA) where: Base-Base interactions energy: -336.239 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.859 local terms energy: -148.209624 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -42.326 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: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -444.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.521044 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -126.259 Base-Backbone interact. energy: -1.095 local terms energy: -144.011672 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -465.428874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.428874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.755111 (E_RNA) where: Base-Base interactions energy: -331.978 where: short stacking energy: -129.541 Base-Backbone interact. energy: 0.079 local terms energy: -141.855829 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 8.326 (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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -462.949987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.949987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.026541 (E_RNA) where: Base-Base interactions energy: -316.147 where: short stacking energy: -130.165 Base-Backbone interact. energy: -0.573 local terms energy: -150.306476 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -39.424 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -390.169791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.169791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.013708 (E_RNA) where: Base-Base interactions energy: -274.743 where: short stacking energy: -115.763 Base-Backbone interact. energy: -0.250 local terms energy: -120.021088 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 4.844 (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: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -398.258457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.258457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.909648 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.428 local terms energy: -139.249759 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -323.386156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.386156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.549261 (E_RNA) where: Base-Base interactions energy: -230.080 where: short stacking energy: -99.913 Base-Backbone interact. energy: -1.253 local terms energy: -104.216273 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 12.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -542.873753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.873753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.815181 (E_RNA) where: Base-Base interactions energy: -381.381 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.102 local terms energy: -165.332376 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 3.941 (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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -539.463180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.463180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.760270 (E_RNA) where: Base-Base interactions energy: -381.026 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.363 local terms energy: -161.371004 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -524.127947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.127947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.024138 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.550 local terms energy: -159.874883 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -511.064402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.907258 (E_RNA) where: Base-Base interactions energy: -362.937 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.885 local terms energy: -153.084547 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -45.325 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -505.404021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.404021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.766025 (E_RNA) where: Base-Base interactions energy: -356.711 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.185 local terms energy: -156.869261 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 8.362 (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: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -476.593010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.593010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.786004 (E_RNA) where: Base-Base interactions energy: -337.775 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.188 local terms energy: -143.823111 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -469.455755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.455755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.097800 (E_RNA) where: Base-Base interactions energy: -346.095 where: short stacking energy: -132.844 Base-Backbone interact. energy: 0.188 local terms energy: -130.190815 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 6.642 (S_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: 134 Temperature: 1.250000 Total energy: -370.261734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.261734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.018091 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.954 local terms energy: -127.651885 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -24.932 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -432.631157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.631157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.508211 (E_RNA) where: Base-Base interactions energy: -301.168 where: short stacking energy: -131.370 Base-Backbone interact. energy: -0.983 local terms energy: -138.356639 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -337.704820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.704820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.348726 (E_RNA) where: Base-Base interactions energy: -227.200 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.559 local terms energy: -116.590150 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 6.644 (S_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: -537.561717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.561717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842112 (E_RNA) where: Base-Base interactions energy: -374.615 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.579 local terms energy: -167.648063 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -46.982 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -516.556935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.155820 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -147.349 Base-Backbone interact. energy: -0.308 local terms energy: -160.743820 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 4.599 (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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -511.280628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.280628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.124460 (E_RNA) where: Base-Base interactions energy: -361.953 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.840 local terms energy: -153.331284 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 4.844 (S_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: 135 Temperature: 1.050000 Total energy: -501.271355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.271355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338312 (E_RNA) where: Base-Base interactions energy: -365.676 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.233 local terms energy: -140.429060 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -508.388510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.388510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.141075 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.424 local terms energy: -154.501151 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -467.064640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.064640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.520403 (E_RNA) where: Base-Base interactions energy: -327.033 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.006 local terms energy: -146.481461 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 6.456 (S_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: 135 Temperature: 1.200000 Total energy: -460.724373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.724373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.539383 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.197 local terms energy: -126.098115 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 5.815 (S_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: 135 Temperature: 1.250000 Total energy: -419.210500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.210500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.221135 (E_RNA) where: Base-Base interactions energy: -288.831 where: short stacking energy: -115.363 Base-Backbone interact. energy: -0.530 local terms energy: -135.859942 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -35.929 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: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -367.968347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.968347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.593025 (E_RNA) where: Base-Base interactions energy: -252.593 where: short stacking energy: -94.368 Base-Backbone interact. energy: 0.993 local terms energy: -120.993025 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 4.625 (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: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -345.860706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.860706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.065441 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -95.866 Base-Backbone interact. energy: -0.723 local terms energy: -104.134199 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -16.470 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -541.556435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.556435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325985 (E_RNA) where: Base-Base interactions energy: -381.415 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.463 local terms energy: -165.447839 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -45.333 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: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -519.572183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.572183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.766259 (E_RNA) where: Base-Base interactions energy: -364.238 where: short stacking energy: -162.095 Base-Backbone interact. energy: -1.180 local terms energy: -159.348986 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -504.799752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.799752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.203180 (E_RNA) where: Base-Base interactions energy: -354.739 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.147 local terms energy: -158.317197 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -503.680887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.680887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.768207 (E_RNA) where: Base-Base interactions energy: -348.801 where: short stacking energy: -145.624 Base-Backbone interact. energy: -0.531 local terms energy: -158.435613 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 4.087 (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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -499.133073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.133073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.024384 (E_RNA) where: Base-Base interactions energy: -335.974 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.254 local terms energy: -167.796976 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -46.444 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -489.674535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.674535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.413717 (E_RNA) where: Base-Base interactions energy: -358.030 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.842 local terms energy: -136.542011 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -35.808 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -462.488056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.488056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.123796 (E_RNA) where: Base-Base interactions energy: -327.116 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.016 local terms energy: -142.991033 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -44.083 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: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -435.487154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.487154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.671694 (E_RNA) where: Base-Base interactions energy: -298.073 where: short stacking energy: -123.022 Base-Backbone interact. energy: 0.522 local terms energy: -147.120928 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -398.378562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.378562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.101128 (E_RNA) where: Base-Base interactions energy: -280.054 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.713 local terms energy: -119.334553 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -348.957511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.957511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.483737 (E_RNA) where: Base-Base interactions energy: -261.880 where: short stacking energy: -104.239 Base-Backbone interact. energy: 2.628 local terms energy: -94.232371 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 4.526 (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: 137 Temperature: 0.900000 Total energy: -537.821660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.821660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.347905 (E_RNA) where: Base-Base interactions energy: -390.043 where: short stacking energy: -153.461 Base-Backbone interact. energy: -1.055 local terms energy: -153.249997 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -45.881 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: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -518.238149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.238149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.466297 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.049 local terms energy: -158.263957 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 8.228 (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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -530.500346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.500346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.374501 (E_RNA) where: Base-Base interactions energy: -370.202 where: short stacking energy: -153.479 Base-Backbone interact. energy: 0.631 local terms energy: -166.803468 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.715 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: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -498.974947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.974947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586117 (E_RNA) where: Base-Base interactions energy: -346.682 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.108 local terms energy: -156.795909 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -466.856090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.856090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.614668 (E_RNA) where: Base-Base interactions energy: -327.323 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.078 local terms energy: -146.212971 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 6.759 (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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -481.441958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.441958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.975906 (E_RNA) where: Base-Base interactions energy: -358.660 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.317 local terms energy: -128.998674 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. 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: -436.032025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.032025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.231018 (E_RNA) where: Base-Base interactions energy: -303.969 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.199 local terms energy: -139.062246 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -28.656 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -431.478344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.478344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.063059 (E_RNA) where: Base-Base interactions energy: -293.358 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.105 local terms energy: -142.600338 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -34.554 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -381.668797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.668797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.107106 (E_RNA) where: Base-Base interactions energy: -276.158 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.332 local terms energy: -106.616990 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -349.825469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.825469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.737415 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -95.793 Base-Backbone interact. energy: -0.162 local terms energy: -114.272983 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 5.912 (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: 138 Temperature: 0.900000 Total energy: -532.787865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.787865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628445 (E_RNA) where: Base-Base interactions energy: -377.953 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.956 local terms energy: -160.719329 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -42.201 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -521.606771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.606771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.105436 (E_RNA) where: Base-Base interactions energy: -363.652 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.751 local terms energy: -163.702045 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -520.005025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.005025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895507 (E_RNA) where: Base-Base interactions energy: -370.100 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.082 local terms energy: -155.713871 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -48.326 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -497.410092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.410092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.672385 (E_RNA) where: Base-Base interactions energy: -346.829 where: short stacking energy: -141.811 Base-Backbone interact. energy: -1.023 local terms energy: -156.820680 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -45.433 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -469.089534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.089534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.256262 (E_RNA) where: Base-Base interactions energy: -334.792 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.228 local terms energy: -139.236225 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 5.167 (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: 138 Temperature: 1.150000 Total energy: -461.434813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.434813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.207432 (E_RNA) where: Base-Base interactions energy: -341.112 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.084 local terms energy: -129.011121 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 8.773 (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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -446.741299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.741299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.287409 (E_RNA) where: Base-Base interactions energy: -315.262 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.087 local terms energy: -137.938097 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -43.409 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -433.773228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.773228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035238 (E_RNA) where: Base-Base interactions energy: -305.330 where: short stacking energy: -132.052 Base-Backbone interact. energy: -0.232 local terms energy: -137.473126 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -354.933058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.933058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.694995 (E_RNA) where: Base-Base interactions energy: -243.345 where: short stacking energy: -111.900 Base-Backbone interact. energy: 0.251 local terms energy: -116.600618 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -369.398081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.398081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.408002 (E_RNA) where: Base-Base interactions energy: -260.084 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.728 local terms energy: -110.596156 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -546.425684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.425684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089572 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.088 local terms energy: -165.423242 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -46.139 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -528.605210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.605210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.776841 (E_RNA) where: Base-Base interactions energy: -361.197 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.007 local terms energy: -174.572376 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.310 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -499.455289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.455289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.641112 (E_RNA) where: Base-Base interactions energy: -358.496 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.247 local terms energy: -146.898049 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -494.106311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.106311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.516812 (E_RNA) where: Base-Base interactions energy: -348.222 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.294 local terms energy: -151.000738 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -41.914 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -487.317450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.317450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.882493 (E_RNA) where: Base-Base interactions energy: -347.862 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.336 local terms energy: -147.684908 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 8.565 (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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -468.018870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.018870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.566013 (E_RNA) where: Base-Base interactions energy: -341.376 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.615 local terms energy: -130.575162 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -41.943 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -461.369027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.549004 (E_RNA) where: Base-Base interactions energy: -328.635 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.016 local terms energy: -137.897604 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -40.843 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -391.231598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.231598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.018771 (E_RNA) where: Base-Base interactions energy: -276.435 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.119 local terms energy: -122.465094 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 7.787 (S_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: 139 Temperature: 1.300000 Total energy: -377.726955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.726955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.299019 (E_RNA) where: Base-Base interactions energy: -274.948 where: short stacking energy: -121.907 Base-Backbone interact. energy: -1.246 local terms energy: -107.105163 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -23.618 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: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -357.807107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.807107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.018446 (E_RNA) where: Base-Base interactions energy: -243.620 where: short stacking energy: -111.738 Base-Backbone interact. energy: -0.848 local terms energy: -117.550566 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -536.784883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.784883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643865 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.867 local terms energy: -161.535770 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -43.333 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -529.704313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.704313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.207018 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.309 local terms energy: -161.879120 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 7.503 (S_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: 140 Temperature: 1.000000 Total energy: -527.872198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.872198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.451938 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -152.880 Base-Backbone interact. energy: 0.681 local terms energy: -162.265434 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 5.580 (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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -500.954032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.954032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.606338 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.013 local terms energy: -142.711524 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -48.197 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -455.351146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.351146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.579321 (E_RNA) where: Base-Base interactions energy: -330.432 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.083 local terms energy: -131.064981 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 6.228 (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: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -493.666088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.666088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.193356 (E_RNA) where: Base-Base interactions energy: -356.464 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.180 local terms energy: -144.549028 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 7.527 (S_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: 140 Temperature: 1.200000 Total energy: -452.367950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.724025 (E_RNA) where: Base-Base interactions energy: -319.954 where: short stacking energy: -144.443 Base-Backbone interact. energy: -0.357 local terms energy: -140.412507 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 8.356 (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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -381.182049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.182049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.417038 (E_RNA) where: Base-Base interactions energy: -253.552 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.272 local terms energy: -130.592870 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 3.235 (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: 140 Temperature: 1.300000 Total energy: -373.592488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.592488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.027561 (E_RNA) where: Base-Base interactions energy: -238.714 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.158 local terms energy: -136.155470 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -346.356964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.356964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.996680 (E_RNA) where: Base-Base interactions energy: -227.675 where: short stacking energy: -95.054 Base-Backbone interact. energy: -1.180 local terms energy: -120.141797 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -544.513021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.513021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234023 (E_RNA) where: Base-Base interactions energy: -380.099 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.963 local terms energy: -169.172134 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.517 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: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -526.600437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.600437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.566380 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.690 local terms energy: -164.708689 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -47.943 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -511.542981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.542981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.698941 (E_RNA) where: Base-Base interactions energy: -362.972 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.127 local terms energy: -152.600311 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -44.377 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -456.594114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.594114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.042806 (E_RNA) where: Base-Base interactions energy: -320.227 where: short stacking energy: -139.392 Base-Backbone interact. energy: -1.028 local terms energy: -140.787891 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -485.160975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.160975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.226326 (E_RNA) where: Base-Base interactions energy: -341.308 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.015 local terms energy: -148.903363 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -44.385 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -498.235546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.235546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.750187 (E_RNA) where: Base-Base interactions energy: -352.794 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.187 local terms energy: -150.769462 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -447.725714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.725714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.980997 (E_RNA) where: Base-Base interactions energy: -315.693 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.084 local terms energy: -139.204720 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -423.841209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.841209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.267656 (E_RNA) where: Base-Base interactions energy: -302.011 where: short stacking energy: -111.354 Base-Backbone interact. energy: -0.101 local terms energy: -123.155031 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 1.426 (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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -377.833820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.833820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.558206 (E_RNA) where: Base-Base interactions energy: -263.238 where: short stacking energy: -107.984 Base-Backbone interact. energy: -1.034 local terms energy: -115.286391 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 1.724 (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: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -361.611054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.611054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.605092 (E_RNA) where: Base-Base interactions energy: -248.989 where: short stacking energy: -102.621 Base-Backbone interact. energy: -0.650 local terms energy: -115.966377 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 3.994 (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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -531.946544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576636 (E_RNA) where: Base-Base interactions energy: -387.522 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.363 local terms energy: -150.692074 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -42.628 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: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -535.672774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.639103 (E_RNA) where: Base-Base interactions energy: -373.178 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.767 local terms energy: -165.694364 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -46.179 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -515.817804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.817804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412692 (E_RNA) where: Base-Base interactions energy: -361.420 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.386 local terms energy: -157.607581 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -42.461 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -471.926135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.926135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.974343 (E_RNA) where: Base-Base interactions energy: -332.069 where: short stacking energy: -131.894 Base-Backbone interact. energy: -1.396 local terms energy: -142.509698 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -505.674205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.674205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.342960 (E_RNA) where: Base-Base interactions energy: -354.122 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.295 local terms energy: -156.925680 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 5.669 (S_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: -454.011186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.011186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.581944 (E_RNA) where: Base-Base interactions energy: -326.694 where: short stacking energy: -134.371 Base-Backbone interact. energy: -0.473 local terms energy: -132.415120 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 5.571 (S_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: 142 Temperature: 1.200000 Total energy: -460.094393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.094393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.959337 (E_RNA) where: Base-Base interactions energy: -334.106 where: short stacking energy: -137.335 Base-Backbone interact. energy: 0.268 local terms energy: -132.121206 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 5.865 (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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -372.548390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.548390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.083836 (E_RNA) where: Base-Base interactions energy: -259.014 where: short stacking energy: -106.293 Base-Backbone interact. energy: -1.803 local terms energy: -113.266175 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -24.857 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -413.687096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.687096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.668999 (E_RNA) where: Base-Base interactions energy: -289.339 where: short stacking energy: -114.197 Base-Backbone interact. energy: 0.301 local terms energy: -125.631071 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -406.791608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.791608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.429657 (E_RNA) where: Base-Base interactions energy: -290.119 where: short stacking energy: -118.779 Base-Backbone interact. energy: 0.810 local terms energy: -123.120193 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -26.527 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: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -541.250785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892225 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.154 local terms energy: -161.141109 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 8.641 (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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -540.077995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943064 (E_RNA) where: Base-Base interactions energy: -380.154 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.261 local terms energy: -165.527909 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 5.865 (S_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: 143 Temperature: 1.000000 Total energy: -509.531978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.531978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232446 (E_RNA) where: Base-Base interactions energy: -353.817 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.173 local terms energy: -160.241934 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 4.700 (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: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -512.946913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.946913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.518212 (E_RNA) where: Base-Base interactions energy: -360.941 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.721 local terms energy: -155.856543 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -42.003 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -476.353230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.931365 (E_RNA) where: Base-Base interactions energy: -333.224 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.137 local terms energy: -148.570836 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -41.290 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -462.188450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.188450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.909109 (E_RNA) where: Base-Base interactions energy: -320.204 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.122 local terms energy: -147.582497 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -41.798 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -447.465016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.465016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.867880 (E_RNA) where: Base-Base interactions energy: -317.498 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.292 local terms energy: -135.077483 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -388.768718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.768718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.829016 (E_RNA) where: Base-Base interactions energy: -272.888 where: short stacking energy: -107.537 Base-Backbone interact. energy: 4.414 local terms energy: -122.355354 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -381.275019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.679693 (E_RNA) where: Base-Base interactions energy: -251.085 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.424 local terms energy: -133.171518 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -404.825137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.825137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.744002 (E_RNA) where: Base-Base interactions energy: -281.474 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.182 local terms energy: -127.087702 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -30.785 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -549.685342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373089 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.084 local terms energy: -168.290191 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -530.601510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.601510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.079908 (E_RNA) where: Base-Base interactions energy: -370.872 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.248 local terms energy: -165.960085 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -47.293 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -519.966487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.763178 (E_RNA) where: Base-Base interactions energy: -372.289 where: short stacking energy: -144.424 Base-Backbone interact. energy: 0.301 local terms energy: -152.774930 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -41.935 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -496.364736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.364736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.810859 (E_RNA) where: Base-Base interactions energy: -359.394 where: short stacking energy: -158.093 Base-Backbone interact. energy: 1.088 local terms energy: -144.505240 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -43.470 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -475.109983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.109983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.600576 (E_RNA) where: Base-Base interactions energy: -326.427 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.038 local terms energy: -152.135508 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -457.688110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.688110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.011214 (E_RNA) where: Base-Base interactions energy: -318.334 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.014 local terms energy: -145.663276 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -430.537934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.537934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.424134 (E_RNA) where: Base-Base interactions energy: -297.341 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.089 local terms energy: -135.993822 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 2.886 (S_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: 144 Temperature: 1.250000 Total energy: -440.158170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.158170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.227044 (E_RNA) where: Base-Base interactions energy: -308.953 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.572 local terms energy: -138.701941 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -421.862312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.862312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.288188 (E_RNA) where: Base-Base interactions energy: -295.068 where: short stacking energy: -117.677 Base-Backbone interact. energy: 1.901 local terms energy: -137.120886 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 8.426 (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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -410.957665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.957665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.658743 (E_RNA) where: Base-Base interactions energy: -304.970 where: short stacking energy: -123.034 Base-Backbone interact. energy: 2.489 local terms energy: -116.178181 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -534.064405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.653184 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.325 local terms energy: -168.804076 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -536.488094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.488094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.407189 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.089 local terms energy: -159.443403 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 5.919 (S_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: 145 Temperature: 1.000000 Total energy: -514.113894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.113894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887503 (E_RNA) where: Base-Base interactions energy: -369.292 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.613 local terms energy: -150.982309 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -46.634 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: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -502.509328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.509328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.526398 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.149 local terms energy: -141.034411 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -488.513073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.513073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.926719 (E_RNA) where: Base-Base interactions energy: -340.083 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.068 local terms energy: -151.775690 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 3.414 (S_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: 145 Temperature: 1.150000 Total energy: -469.013921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.013921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.764775 (E_RNA) where: Base-Base interactions energy: -325.279 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.233 local terms energy: -150.252106 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -47.754 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -432.943638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.943638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.515596 (E_RNA) where: Base-Base interactions energy: -303.538 where: short stacking energy: -141.851 Base-Backbone interact. energy: -0.868 local terms energy: -132.109692 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 3.572 (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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -434.726694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.726694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.956118 (E_RNA) where: Base-Base interactions energy: -311.908 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.670 local terms energy: -130.377688 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 8.229 (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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -390.964129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.964129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.471860 (E_RNA) where: Base-Base interactions energy: -280.655 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.252 local terms energy: -111.564110 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 1.508 (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: 145 Temperature: 1.350000 Total energy: -411.140707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.140707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.692168 (E_RNA) where: Base-Base interactions energy: -282.405 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.173 local terms energy: -133.114534 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -35.536 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -536.989438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.989438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896293 (E_RNA) where: Base-Base interactions energy: -380.370 where: short stacking energy: -151.324 Base-Backbone interact. energy: 1.431 local terms energy: -162.957188 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -44.185 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: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -528.226836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.226836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.430916 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.458 local terms energy: -154.320347 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 7.204 (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: 146 Temperature: 1.000000 Total energy: -527.893810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.893810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808319 (E_RNA) where: Base-Base interactions energy: -373.217 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.503 local terms energy: -157.089248 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 2.915 (S_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: 146 Temperature: 1.050000 Total energy: -518.223284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.247704 (E_RNA) where: Base-Base interactions energy: -370.588 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.019 local terms energy: -158.640403 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -492.429181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.429181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.790672 (E_RNA) where: Base-Base interactions energy: -355.811 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.231 local terms energy: -142.747986 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -493.058330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.058330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.635523 (E_RNA) where: Base-Base interactions energy: -351.095 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.101 local terms energy: -147.440235 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -46.944 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -465.281548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.281548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.973614 (E_RNA) where: Base-Base interactions energy: -330.282 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.267 local terms energy: -139.424392 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -38.689 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -440.449975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.449975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.101378 (E_RNA) where: Base-Base interactions energy: -309.394 where: short stacking energy: -120.702 Base-Backbone interact. energy: -0.134 local terms energy: -135.573261 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -31.208 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -420.692200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.692200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.556468 (E_RNA) where: Base-Base interactions energy: -299.769 where: short stacking energy: -125.176 Base-Backbone interact. energy: -0.888 local terms energy: -125.899324 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 5.864 (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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -334.006965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.006965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.253672 (E_RNA) where: Base-Base interactions energy: -228.773 where: short stacking energy: -94.714 Base-Backbone interact. energy: 0.379 local terms energy: -110.858834 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 5.247 (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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -546.156618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925526 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.208 local terms energy: -171.829967 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.635 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -528.887923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.887923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.785906 (E_RNA) where: Base-Base interactions energy: -376.281 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.339 local terms energy: -161.166249 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 8.898 (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: 147 Temperature: 1.000000 Total energy: -518.543734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.543734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.851683 (E_RNA) where: Base-Base interactions energy: -376.930 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.353 local terms energy: -147.568816 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -45.392 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -499.114540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.114540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.047138 (E_RNA) where: Base-Base interactions energy: -362.573 where: short stacking energy: -154.123 Base-Backbone interact. energy: 3.436 local terms energy: -143.909957 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 3.933 (S_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: 147 Temperature: 1.100000 Total energy: -476.532768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.532768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.301863 (E_RNA) where: Base-Base interactions energy: -331.378 where: short stacking energy: -137.845 Base-Backbone interact. energy: 0.045 local terms energy: -148.968907 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -492.297089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.297089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.251881 (E_RNA) where: Base-Base interactions energy: -338.809 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.866 local terms energy: -158.577603 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -39.011 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: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -444.620623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.620623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.167966 (E_RNA) where: Base-Base interactions energy: -308.347 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.793 local terms energy: -140.028502 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -34.131 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -432.009127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.009127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.030310 (E_RNA) where: Base-Base interactions energy: -306.448 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.032 local terms energy: -131.550721 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -42.362 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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -417.074298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.074298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.472814 (E_RNA) where: Base-Base interactions energy: -296.715 where: short stacking energy: -115.476 Base-Backbone interact. energy: -1.044 local terms energy: -126.713798 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -29.680 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -364.220908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.220908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.424272 (E_RNA) where: Base-Base interactions energy: -248.013 where: short stacking energy: -108.550 Base-Backbone interact. energy: -1.249 local terms energy: -117.162162 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -28.161 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: 148 Temperature: 0.900000 Total energy: -541.864213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.864213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402197 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.686 local terms energy: -157.707819 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -43.801 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: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -528.592053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.592053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.092482 (E_RNA) where: Base-Base interactions energy: -382.966 where: short stacking energy: -157.679 Base-Backbone interact. energy: -1.093 local terms energy: -151.033556 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -45.227 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: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -510.006054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.006054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230371 (E_RNA) where: Base-Base interactions energy: -348.958 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.420 local terms energy: -164.852790 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -44.305 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -485.572989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.572989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.766688 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -149.348 Base-Backbone interact. energy: -1.203 local terms energy: -139.008934 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -474.897453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.897453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.916118 (E_RNA) where: Base-Base interactions energy: -331.076 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.912 local terms energy: -149.928334 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.555 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -461.679859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.679859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.074079 (E_RNA) where: Base-Base interactions energy: -318.506 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.809 local terms energy: -145.758405 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -37.753 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -453.431563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.431563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.454805 (E_RNA) where: Base-Base interactions energy: -320.170 where: short stacking energy: -133.493 Base-Backbone interact. energy: 0.064 local terms energy: -137.348300 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -442.172050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.172050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.389394 (E_RNA) where: Base-Base interactions energy: -318.852 where: short stacking energy: -134.886 Base-Backbone interact. energy: -0.683 local terms energy: -131.854103 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -435.494520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.494520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.480452 (E_RNA) where: Base-Base interactions energy: -308.552 where: short stacking energy: -121.698 Base-Backbone interact. energy: 0.484 local terms energy: -134.411883 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -31.149 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -365.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.345903 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -101.309 Base-Backbone interact. energy: -1.160 local terms energy: -107.023694 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -26.440 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -537.722869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.116942 (E_RNA) where: Base-Base interactions energy: -380.781 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.041 local terms energy: -162.294756 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.112 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: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -527.711127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.711127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.778137 (E_RNA) where: Base-Base interactions energy: -367.812 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.192 local terms energy: -165.773856 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -45.831 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -518.967829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.967829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.540398 (E_RNA) where: Base-Base interactions energy: -353.213 where: short stacking energy: -146.169 Base-Backbone interact. energy: 0.593 local terms energy: -169.920011 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.366 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: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -508.279438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.279438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.640373 (E_RNA) where: Base-Base interactions energy: -351.384 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.226 local terms energy: -161.030355 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -47.415 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: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -474.904464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.904464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.796423 (E_RNA) where: Base-Base interactions energy: -340.275 where: short stacking energy: -154.902 Base-Backbone interact. energy: -3.247 local terms energy: -138.275158 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -44.287 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: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -470.440213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.440213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.816622 (E_RNA) where: Base-Base interactions energy: -331.467 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.618 local terms energy: -145.731043 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 7.376 (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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -437.583452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.583452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.203749 (E_RNA) where: Base-Base interactions energy: -318.727 where: short stacking energy: -126.545 Base-Backbone interact. energy: -0.991 local terms energy: -122.485756 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -441.760644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.760644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.904676 (E_RNA) where: Base-Base interactions energy: -324.307 where: short stacking energy: -130.629 Base-Backbone interact. energy: -0.049 local terms energy: -121.548715 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -34.456 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -435.381194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.381194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.423036 (E_RNA) where: Base-Base interactions energy: -308.100 where: short stacking energy: -126.246 Base-Backbone interact. energy: -1.360 local terms energy: -132.962685 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -32.576 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -346.296327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.296327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.418371 (E_RNA) where: Base-Base interactions energy: -244.739 where: short stacking energy: -96.170 Base-Backbone interact. energy: -0.836 local terms energy: -106.843791 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -20.208 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -544.553192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.553192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088625 (E_RNA) where: Base-Base interactions energy: -385.171 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.809 local terms energy: -166.109178 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.540 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: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -532.719134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.719134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.158343 (E_RNA) where: Base-Base interactions energy: -370.654 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.298 local terms energy: -167.206422 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 5.439 (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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -500.795329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.757637 (E_RNA) where: Base-Base interactions energy: -347.873 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.026 local terms energy: -158.859029 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.893 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: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -504.142172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.142172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.724670 (E_RNA) where: Base-Base interactions energy: -354.776 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.006 local terms energy: -155.942770 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -45.526 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -474.093990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.093990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.130405 (E_RNA) where: Base-Base interactions energy: -326.400 where: short stacking energy: -133.810 Base-Backbone interact. energy: -0.259 local terms energy: -149.471367 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -446.248772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.248772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.803272 (E_RNA) where: Base-Base interactions energy: -307.267 where: short stacking energy: -134.294 Base-Backbone interact. energy: 0.661 local terms energy: -146.196999 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -38.230 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: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -462.131123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.131123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.342399 (E_RNA) where: Base-Base interactions energy: -331.314 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.599 local terms energy: -137.429158 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -436.970654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.970654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.536349 (E_RNA) where: Base-Base interactions energy: -313.666 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.404 local terms energy: -129.466464 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -38.696 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: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -376.326078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.326078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.919159 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -110.751 Base-Backbone interact. energy: -0.974 local terms energy: -114.402081 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 3.593 (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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -373.080152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.080152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.495180 (E_RNA) where: Base-Base interactions energy: -259.722 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.659 local terms energy: -114.113886 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 1.415 (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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -529.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.138724 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.497 local terms energy: -162.156867 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -531.232062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.232062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.314914 (E_RNA) where: Base-Base interactions energy: -374.390 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.495 local terms energy: -162.429914 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -514.845517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.845517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.780585 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.129 local terms energy: -162.914238 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 6.935 (S_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: 151 Temperature: 1.050000 Total energy: -501.831191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.831191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.440641 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.791 local terms energy: -157.244670 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -483.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.320715 (E_RNA) where: Base-Base interactions energy: -348.467 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.961 local terms energy: -138.892200 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -42.780 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: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -449.021765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.021765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.883280 (E_RNA) where: Base-Base interactions energy: -324.694 where: short stacking energy: -139.781 Base-Backbone interact. energy: 0.297 local terms energy: -131.486321 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -445.663380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.663380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.194332 (E_RNA) where: Base-Base interactions energy: -306.280 where: short stacking energy: -126.693 Base-Backbone interact. energy: -0.464 local terms energy: -142.450141 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -35.517 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -453.473062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.473062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141026 (E_RNA) where: Base-Base interactions energy: -325.690 where: short stacking energy: -133.563 Base-Backbone interact. energy: -1.126 local terms energy: -133.324971 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -369.737639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.737639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.803539 (E_RNA) where: Base-Base interactions energy: -246.565 where: short stacking energy: -108.021 Base-Backbone interact. energy: 0.066 local terms energy: -127.304630 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -28.096 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -369.027295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.027295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.785346 (E_RNA) where: Base-Base interactions energy: -255.955 where: short stacking energy: -97.248 Base-Backbone interact. energy: -1.208 local terms energy: -114.622552 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -21.952 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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -548.392038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.392038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.000935 (E_RNA) where: Base-Base interactions energy: -383.136 where: short stacking energy: -150.150 Base-Backbone interact. energy: -0.088 local terms energy: -168.776384 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 3.609 (S_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: 152 Temperature: 0.950000 Total energy: -527.974858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.974858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.404948 (E_RNA) where: Base-Base interactions energy: -367.557 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.798 local terms energy: -165.049572 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -44.424 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -512.162551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.162551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206267 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.097 local terms energy: -154.831822 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.434 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -478.547882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.547882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.627620 (E_RNA) where: Base-Base interactions energy: -336.150 where: short stacking energy: -152.834 Base-Backbone interact. energy: -0.111 local terms energy: -150.366302 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -469.700115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.700115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.455189 (E_RNA) where: Base-Base interactions energy: -328.702 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.210 local terms energy: -146.542938 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -36.029 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: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -497.645923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.645923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.531977 (E_RNA) where: Base-Base interactions energy: -354.349 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.089 local terms energy: -148.093882 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -457.252363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.252363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.939792 (E_RNA) where: Base-Base interactions energy: -330.588 where: short stacking energy: -145.056 Base-Backbone interact. energy: -0.813 local terms energy: -133.538589 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -395.975810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.975810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.703859 (E_RNA) where: Base-Base interactions energy: -256.493 where: short stacking energy: -109.936 Base-Backbone interact. energy: -0.697 local terms energy: -139.513910 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -400.233388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.233388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.650128 (E_RNA) where: Base-Base interactions energy: -266.369 where: short stacking energy: -119.856 Base-Backbone interact. energy: -0.486 local terms energy: -134.795068 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -413.261972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.261972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.109198 (E_RNA) where: Base-Base interactions energy: -294.224 where: short stacking energy: -119.298 Base-Backbone interact. energy: 2.959 local terms energy: -128.844333 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -33.577 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -548.419565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975300 (E_RNA) where: Base-Base interactions energy: -382.808 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.148 local terms energy: -169.018898 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 3.556 (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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -534.825450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.825450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.382796 (E_RNA) where: Base-Base interactions energy: -365.702 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.374 local terms energy: -175.306494 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -49.710 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -512.565787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.565787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.707440 (E_RNA) where: Base-Base interactions energy: -356.011 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.730 local terms energy: -163.966319 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -448.692888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.692888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.634749 (E_RNA) where: Base-Base interactions energy: -320.480 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.464 local terms energy: -132.690373 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -31.216 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -493.443277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.443277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.229614 (E_RNA) where: Base-Base interactions energy: -346.936 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.129 local terms energy: -152.165130 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 5.786 (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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -475.365455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.365455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.440414 (E_RNA) where: Base-Base interactions energy: -339.262 where: short stacking energy: -141.554 Base-Backbone interact. energy: 2.105 local terms energy: -146.282784 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -456.544634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.544634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.674017 (E_RNA) where: Base-Base interactions energy: -313.672 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.872 local terms energy: -148.129990 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.817 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -375.696495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998571 (E_RNA) where: Base-Base interactions energy: -260.866 where: short stacking energy: -106.781 Base-Backbone interact. energy: -0.350 local terms energy: -116.782674 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -21.992 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -382.572698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.572698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.091954 (E_RNA) where: Base-Base interactions energy: -265.237 where: short stacking energy: -108.021 Base-Backbone interact. energy: -1.290 local terms energy: -119.564653 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -397.017239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.017239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.415143 (E_RNA) where: Base-Base interactions energy: -271.732 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.420 local terms energy: -128.263160 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 3.398 (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: 154 Temperature: 0.900000 Total energy: -539.200125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.200125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.539516 (E_RNA) where: Base-Base interactions energy: -383.622 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.154 local terms energy: -160.763246 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -42.801 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: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -530.330062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.330062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.121155 (E_RNA) where: Base-Base interactions energy: -375.393 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.257 local terms energy: -161.471154 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -43.112 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: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -505.613509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.613509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.092424 (E_RNA) where: Base-Base interactions energy: -357.519 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.831 local terms energy: -156.742427 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 9.479 (S_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: -473.184544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.184544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.007170 (E_RNA) where: Base-Base interactions energy: -341.556 where: short stacking energy: -139.083 Base-Backbone interact. energy: 0.058 local terms energy: -135.509202 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -37.838 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: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -477.544749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.544749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.605619 (E_RNA) where: Base-Base interactions energy: -328.387 where: short stacking energy: -137.813 Base-Backbone interact. energy: -0.006 local terms energy: -155.213348 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -487.475172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.475172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.338240 (E_RNA) where: Base-Base interactions energy: -340.569 where: short stacking energy: -155.217 Base-Backbone interact. energy: 2.323 local terms energy: -157.092645 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -44.686 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: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -463.206586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.206586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.904389 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -141.856 Base-Backbone interact. energy: -0.082 local terms energy: -143.604863 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 8.698 (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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -389.128264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.128264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.222482 (E_RNA) where: Base-Base interactions energy: -267.745 where: short stacking energy: -104.668 Base-Backbone interact. energy: 0.049 local terms energy: -122.527071 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -433.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.220164 (E_RNA) where: Base-Base interactions energy: -299.099 where: short stacking energy: -128.516 Base-Backbone interact. energy: -0.177 local terms energy: -138.944765 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 4.515 (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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -400.919055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.919055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.321188 (E_RNA) where: Base-Base interactions energy: -266.680 where: short stacking energy: -119.808 Base-Backbone interact. energy: -1.368 local terms energy: -134.273138 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -29.526 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -552.538581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.538581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.262341 (E_RNA) where: Base-Base interactions energy: -389.486 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.191 local terms energy: -168.585570 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -48.025 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: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -519.948103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.948103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.698511 (E_RNA) where: Base-Base interactions energy: -361.105 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.787 local terms energy: -164.806695 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 6.750 (S_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: 155 Temperature: 1.000000 Total energy: -520.698258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.698258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.109406 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.430 local terms energy: -153.221143 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -44.729 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: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -482.988005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.988005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.485573 (E_RNA) where: Base-Base interactions energy: -337.394 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.048 local terms energy: -153.043485 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 7.498 (S_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: 155 Temperature: 1.100000 Total energy: -471.784971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.784971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.332804 (E_RNA) where: Base-Base interactions energy: -328.493 where: short stacking energy: -139.288 Base-Backbone interact. energy: -0.318 local terms energy: -149.522312 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -42.482 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: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -460.175105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.175105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.647093 (E_RNA) where: Base-Base interactions energy: -319.910 where: short stacking energy: -145.466 Base-Backbone interact. energy: 0.033 local terms energy: -144.769568 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -443.650089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.650089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.834152 (E_RNA) where: Base-Base interactions energy: -312.348 where: short stacking energy: -133.950 Base-Backbone interact. energy: -0.539 local terms energy: -136.947568 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.032 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -439.906811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.906811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.514944 (E_RNA) where: Base-Base interactions energy: -305.546 where: short stacking energy: -127.986 Base-Backbone interact. energy: -0.415 local terms energy: -140.553799 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -405.136504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.136504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.115163 (E_RNA) where: Base-Base interactions energy: -282.236 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.542 local terms energy: -129.336708 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -31.116 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: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -413.282064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.282064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.301658 (E_RNA) where: Base-Base interactions energy: -301.617 where: short stacking energy: -119.976 Base-Backbone interact. energy: 2.919 local terms energy: -121.604229 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -32.454 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -535.078871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.078871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.387914 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -162.058 Base-Backbone interact. energy: -1.272 local terms energy: -153.897457 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.615 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -528.919005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.919005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.746633 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -145.621 Base-Backbone interact. energy: 0.852 local terms energy: -167.329443 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 4.828 (S_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: 156 Temperature: 1.000000 Total energy: -516.850883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.850883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519911 (E_RNA) where: Base-Base interactions energy: -356.557 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.008 local terms energy: -166.955068 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -51.732 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -462.859235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.859235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.441851 (E_RNA) where: Base-Base interactions energy: -323.708 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.720 local terms energy: -145.014073 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -44.950 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -480.216879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.216879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.192637 (E_RNA) where: Base-Base interactions energy: -329.814 where: short stacking energy: -143.021 Base-Backbone interact. energy: -1.295 local terms energy: -156.083526 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 6.976 (S_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: 156 Temperature: 1.150000 Total energy: -462.773852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.773852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.335273 (E_RNA) where: Base-Base interactions energy: -332.586 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.112 local terms energy: -132.636783 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -40.704 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -450.306938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.306938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.051277 (E_RNA) where: Base-Base interactions energy: -321.316 where: short stacking energy: -136.025 Base-Backbone interact. energy: -1.043 local terms energy: -131.691732 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -40.426 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -438.071436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.071436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.405622 (E_RNA) where: Base-Base interactions energy: -311.323 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.077 local terms energy: -130.006468 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -408.328743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.328743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.565289 (E_RNA) where: Base-Base interactions energy: -280.065 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.097 local terms energy: -136.403482 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -396.839605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.839605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.616789 (E_RNA) where: Base-Base interactions energy: -286.473 where: short stacking energy: -113.728 Base-Backbone interact. energy: -0.595 local terms energy: -119.548621 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -543.045777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.045777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.774056 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.545 local terms energy: -172.168198 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -52.622 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: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -521.950944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.950944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.029092 (E_RNA) where: Base-Base interactions energy: -361.417 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.031 local terms energy: -166.580632 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.605 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -519.904238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.904238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.042822 (E_RNA) where: Base-Base interactions energy: -372.928 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.141 local terms energy: -152.974396 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -42.216 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: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -510.431380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.431380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.009400 (E_RNA) where: Base-Base interactions energy: -359.083 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.718 local terms energy: -156.208296 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -46.021 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: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -471.760058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.760058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.956518 (E_RNA) where: Base-Base interactions energy: -320.455 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.317 local terms energy: -156.184314 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -479.628198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.628198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.963321 (E_RNA) where: Base-Base interactions energy: -333.884 where: short stacking energy: -132.724 Base-Backbone interact. energy: -0.177 local terms energy: -150.901700 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -41.784 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: 157 Temperature: 1.200000 Total energy: -453.512506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.512506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.550374 (E_RNA) where: Base-Base interactions energy: -316.768 where: short stacking energy: -126.809 Base-Backbone interact. energy: -1.064 local terms energy: -139.718443 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -435.766075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.766075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.747397 (E_RNA) where: Base-Base interactions energy: -318.860 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.662 local terms energy: -121.224859 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 4.981 (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: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -430.939070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.939070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.681025 (E_RNA) where: Base-Base interactions energy: -297.566 where: short stacking energy: -132.750 Base-Backbone interact. energy: 1.653 local terms energy: -139.768217 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -40.827 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -400.050835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.050835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.835982 (E_RNA) where: Base-Base interactions energy: -280.775 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.349 local terms energy: -120.712231 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -544.529680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.529680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515632 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.240 local terms energy: -175.834012 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.237 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -520.822463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.822463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062108 (E_RNA) where: Base-Base interactions energy: -373.807 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.207 local terms energy: -154.048612 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.859 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: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -526.497862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.497862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.227556 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.177 local terms energy: -166.121258 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -46.165 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -500.845468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.845468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.665940 (E_RNA) where: Base-Base interactions energy: -361.096 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.606 local terms energy: -142.964053 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -40.347 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -490.082416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.082416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.585088 (E_RNA) where: Base-Base interactions energy: -334.829 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.056 local terms energy: -160.700770 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -47.325 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: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -460.412277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.412277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.293448 (E_RNA) where: Base-Base interactions energy: -327.602 where: short stacking energy: -139.081 Base-Backbone interact. energy: -0.341 local terms energy: -140.350592 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 7.881 (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: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -451.281364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.281364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.618947 (E_RNA) where: Base-Base interactions energy: -313.943 where: short stacking energy: -129.394 Base-Backbone interact. energy: -1.635 local terms energy: -141.040789 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -450.320568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.320568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.199055 (E_RNA) where: Base-Base interactions energy: -318.087 where: short stacking energy: -122.479 Base-Backbone interact. energy: -0.503 local terms energy: -135.609000 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 3.878 (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: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -433.672150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.672150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.844165 (E_RNA) where: Base-Base interactions energy: -298.610 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.912 local terms energy: -140.322152 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 6.172 (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: 158 Temperature: 1.350000 Total energy: -389.766297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.766297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.988280 (E_RNA) where: Base-Base interactions energy: -264.395 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.006 local terms energy: -128.587128 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -532.333753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.333753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092118 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.296 local terms energy: -154.460164 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -45.990 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: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -537.897261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.897261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.418814 (E_RNA) where: Base-Base interactions energy: -382.777 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.536 local terms energy: -160.106121 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.612 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -504.753546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.753546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.177237 (E_RNA) where: Base-Base interactions energy: -359.885 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.032 local terms energy: -152.260309 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -44.321 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: 159 Temperature: 1.050000 Total energy: -491.123814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.828076 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.193 local terms energy: -159.677071 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 4.704 (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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -490.034765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.034765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.937189 (E_RNA) where: Base-Base interactions energy: -328.026 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.122 local terms energy: -169.788849 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -474.102744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.102744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.864080 (E_RNA) where: Base-Base interactions energy: -329.882 where: short stacking energy: -133.481 Base-Backbone interact. energy: 0.667 local terms energy: -147.648184 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 2.761 (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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -456.366747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.366747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.315107 (E_RNA) where: Base-Base interactions energy: -325.977 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.255 local terms energy: -138.083873 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -34.898 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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -434.791101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.791101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.596009 (E_RNA) where: Base-Base interactions energy: -305.664 where: short stacking energy: -134.415 Base-Backbone interact. energy: -1.012 local terms energy: -134.920456 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -43.242 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -435.733725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.733725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.693248 (E_RNA) where: Base-Base interactions energy: -320.982 where: short stacking energy: -138.293 Base-Backbone interact. energy: -1.556 local terms energy: -122.155630 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -37.864 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -373.383415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.383415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470571 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -108.710 Base-Backbone interact. energy: -0.489 local terms energy: -120.147013 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -538.858973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.858973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.745281 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.112 local terms energy: -167.211961 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -525.188266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.188266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.740143 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.508 local terms energy: -155.706538 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 3.552 (S_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: 160 Temperature: 1.000000 Total energy: -512.228509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.228509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863958 (E_RNA) where: Base-Base interactions energy: -362.661 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.018 local terms energy: -157.185719 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -44.570 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -472.903870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.903870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.789788 (E_RNA) where: Base-Base interactions energy: -321.173 where: short stacking energy: -137.622 Base-Backbone interact. energy: 1.696 local terms energy: -161.312365 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 7.886 (S_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: 160 Temperature: 1.100000 Total energy: -478.594983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.594983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.277002 (E_RNA) where: Base-Base interactions energy: -346.082 where: short stacking energy: -149.468 Base-Backbone interact. energy: 0.314 local terms energy: -138.509536 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -39.595 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -463.999386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.999386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.408734 (E_RNA) where: Base-Base interactions energy: -324.287 where: short stacking energy: -146.551 Base-Backbone interact. energy: -1.641 local terms energy: -145.480687 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 7.409 (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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -443.653124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.653124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.889306 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -127.723 Base-Backbone interact. energy: -0.352 local terms energy: -143.171129 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -35.555 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -431.083727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.083727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.684907 (E_RNA) where: Base-Base interactions energy: -303.761 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.319 local terms energy: -134.605190 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 7.601 (S_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: 160 Temperature: 1.300000 Total energy: -410.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.930242 (E_RNA) where: Base-Base interactions energy: -290.648 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.138 local terms energy: -121.143720 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 1.857 (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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -423.529186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.529186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.552613 (E_RNA) where: Base-Base interactions energy: -297.365 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.072 local terms energy: -132.116004 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -41.614 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -548.633038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494999 (E_RNA) where: Base-Base interactions energy: -388.491 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.572 local terms energy: -166.432249 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 6.862 (S_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: 161 Temperature: 0.950000 Total energy: -530.090757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.090757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.005513 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.579 local terms energy: -159.114671 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.208 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -522.413219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770069 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.050 local terms energy: -155.306373 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -54.583 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: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -475.725501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.725501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.046858 (E_RNA) where: Base-Base interactions energy: -335.411 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.002 local terms energy: -144.633521 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 4.321 (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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -485.528992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.528992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605677 (E_RNA) where: Base-Base interactions energy: -343.996 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.027 local terms energy: -145.582105 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -44.521 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: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -453.630402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.630402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.826455 (E_RNA) where: Base-Base interactions energy: -318.457 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.418 local terms energy: -139.951201 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -462.781570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.465929 (E_RNA) where: Base-Base interactions energy: -317.557 where: short stacking energy: -135.141 Base-Backbone interact. energy: -2.530 local terms energy: -148.379369 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -38.938 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -428.694013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.694013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.589968 (E_RNA) where: Base-Base interactions energy: -301.668 where: short stacking energy: -133.486 Base-Backbone interact. energy: -0.318 local terms energy: -132.603050 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -399.222449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.222449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.722464 (E_RNA) where: Base-Base interactions energy: -252.795 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.794 local terms energy: -148.133661 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -35.706 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: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -414.229097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.229097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.592866 (E_RNA) where: Base-Base interactions energy: -290.219 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.107 local terms energy: -129.267466 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -33.115 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: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -541.249866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.249866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894740 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.760 local terms energy: -169.863294 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 5.645 (S_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: 162 Temperature: 0.950000 Total energy: -505.393481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.393481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.573185 (E_RNA) where: Base-Base interactions energy: -361.928 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.317 local terms energy: -150.327567 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -48.275 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: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -513.523387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.523387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.303038 (E_RNA) where: Base-Base interactions energy: -382.347 where: short stacking energy: -136.137 Base-Backbone interact. energy: -0.252 local terms energy: -135.703717 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -516.249507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.249507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.379748 (E_RNA) where: Base-Base interactions energy: -370.076 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.093 local terms energy: -154.211405 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -44.701 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -484.319661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.319661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.056545 (E_RNA) where: Base-Base interactions energy: -331.309 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.247 local terms energy: -159.500157 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -44.367 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: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -460.505116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.505116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.733478 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.647 local terms energy: -137.955597 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 4.228 (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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -448.269185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.269185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.949913 (E_RNA) where: Base-Base interactions energy: -310.036 where: short stacking energy: -131.080 Base-Backbone interact. energy: -0.460 local terms energy: -144.453321 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -36.319 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -438.135510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.135510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.340403 (E_RNA) where: Base-Base interactions energy: -311.276 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.097 local terms energy: -129.967916 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -33.049 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -407.973126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.973126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.812045 (E_RNA) where: Base-Base interactions energy: -299.129 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.364 local terms energy: -112.319209 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -369.758949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.758949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.717210 (E_RNA) where: Base-Base interactions energy: -258.279 where: short stacking energy: -108.592 Base-Backbone interact. energy: -2.187 local terms energy: -112.251356 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 2.958 (S_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: -539.430672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.430672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.081491 (E_RNA) where: Base-Base interactions energy: -382.942 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.234 local terms energy: -161.905381 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.865 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -528.205616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.205616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.049376 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.204 local terms energy: -156.638201 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 6.844 (S_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: 163 Temperature: 1.000000 Total energy: -520.091544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.091544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137452 (E_RNA) where: Base-Base interactions energy: -367.871 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.439 local terms energy: -158.827490 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -49.746 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -482.027651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.027651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.652525 (E_RNA) where: Base-Base interactions energy: -335.247 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.699 local terms energy: -150.706647 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 4.625 (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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -484.765212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.765212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.328435 (E_RNA) where: Base-Base interactions energy: -346.659 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.380 local terms energy: -144.289307 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -42.158 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -484.521581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.521581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.131670 (E_RNA) where: Base-Base interactions energy: -342.880 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.054 local terms energy: -148.197846 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.958 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: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -457.480294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.480294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.810807 (E_RNA) where: Base-Base interactions energy: -316.660 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.112 local terms energy: -150.038506 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -442.097076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.097076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.381108 (E_RNA) where: Base-Base interactions energy: -311.769 where: short stacking energy: -128.464 Base-Backbone interact. energy: -0.250 local terms energy: -136.361866 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -406.669667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.669667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.550358 (E_RNA) where: Base-Base interactions energy: -292.838 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.271 local terms energy: -117.440550 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -0.457 tors. eta vs tors. theta energy: -38.840 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -369.753928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.753928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.107836 (E_RNA) where: Base-Base interactions energy: -260.697 where: short stacking energy: -113.372 Base-Backbone interact. energy: 0.070 local terms energy: -115.480232 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -25.933 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -541.622164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.636244 (E_RNA) where: Base-Base interactions energy: -381.217 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.052 local terms energy: -168.367553 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -47.255 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: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -537.333958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.333958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394560 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.104 local terms energy: -162.575079 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -514.624892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.624892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.748075 (E_RNA) where: Base-Base interactions energy: -358.540 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.008 local terms energy: -162.199739 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -48.955 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -486.694387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.551797 (E_RNA) where: Base-Base interactions energy: -335.156 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.226 local terms energy: -155.169580 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -470.091185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.091185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.694721 (E_RNA) where: Base-Base interactions energy: -338.656 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.175 local terms energy: -136.863577 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -457.774915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.774915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.694688 (E_RNA) where: Base-Base interactions energy: -322.692 where: short stacking energy: -132.542 Base-Backbone interact. energy: -1.504 local terms energy: -138.499376 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.475 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: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -455.789544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.789544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.019739 (E_RNA) where: Base-Base interactions energy: -325.011 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.384 local terms energy: -137.624943 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -35.815 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -436.513869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.513869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.094442 (E_RNA) where: Base-Base interactions energy: -307.826 where: short stacking energy: -132.598 Base-Backbone interact. energy: -0.811 local terms energy: -133.458065 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 5.581 (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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -364.705035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.705035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.144927 (E_RNA) where: Base-Base interactions energy: -251.079 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.739 local terms energy: -117.327524 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -366.764194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.764194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.682762 (E_RNA) where: Base-Base interactions energy: -257.335 where: short stacking energy: -92.903 Base-Backbone interact. energy: -1.114 local terms energy: -111.234307 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -20.867 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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -537.644881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.644881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.532547 (E_RNA) where: Base-Base interactions energy: -378.967 where: short stacking energy: -152.683 Base-Backbone interact. energy: -1.007 local terms energy: -164.558828 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 6.888 (S_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: 165 Temperature: 0.950000 Total energy: -532.400719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.400719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778857 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.089 local terms energy: -159.291550 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 5.378 (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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -496.062521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.466873 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.115 local terms energy: -148.823865 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -44.860 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: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -481.985500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.985500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.708070 (E_RNA) where: Base-Base interactions energy: -333.336 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.046 local terms energy: -156.325794 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -478.566490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.566490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.701405 (E_RNA) where: Base-Base interactions energy: -342.003 where: short stacking energy: -145.376 Base-Backbone interact. energy: 1.811 local terms energy: -144.508970 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -39.687 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -459.192172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.192172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.828951 (E_RNA) where: Base-Base interactions energy: -340.500 where: short stacking energy: -132.286 Base-Backbone interact. energy: 0.578 local terms energy: -127.907170 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 8.637 (S_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: -439.377464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.377464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.854396 (E_RNA) where: Base-Base interactions energy: -313.157 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.378 local terms energy: -133.319147 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 7.477 (S_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: 165 Temperature: 1.250000 Total energy: -432.918362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.918362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.705103 (E_RNA) where: Base-Base interactions energy: -302.625 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.072 local terms energy: -137.007738 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -39.842 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -370.580018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.580018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.412146 (E_RNA) where: Base-Base interactions energy: -254.944 where: short stacking energy: -105.255 Base-Backbone interact. energy: 1.653 local terms energy: -121.121125 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 3.832 (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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -365.508975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.508975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.340528 (E_RNA) where: Base-Base interactions energy: -246.494 where: short stacking energy: -107.011 Base-Backbone interact. energy: -1.003 local terms energy: -119.843851 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -22.955 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -550.232173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.556928 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.787 local terms energy: -158.946816 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -46.457 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: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -534.566352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.566352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.823906 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.776 local terms energy: -156.326777 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -45.566 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: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -515.114085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.328673 (E_RNA) where: Base-Base interactions energy: -368.700 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.607 local terms energy: -149.020928 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -494.163929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.163929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.705355 (E_RNA) where: Base-Base interactions energy: -347.488 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.307 local terms energy: -152.910544 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -42.003 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -467.511894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.511894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.035353 (E_RNA) where: Base-Base interactions energy: -317.277 where: short stacking energy: -135.817 Base-Backbone interact. energy: 0.279 local terms energy: -155.037157 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 4.523 (S_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: 166 Temperature: 1.150000 Total energy: -449.529127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.529127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.483354 (E_RNA) where: Base-Base interactions energy: -312.212 where: short stacking energy: -127.156 Base-Backbone interact. energy: 1.729 local terms energy: -143.000894 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 3.954 (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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -423.738490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.738490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.488398 (E_RNA) where: Base-Base interactions energy: -284.237 where: short stacking energy: -115.915 Base-Backbone interact. energy: -0.290 local terms energy: -141.961835 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 2.750 (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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -428.320238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.320238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.379838 (E_RNA) where: Base-Base interactions energy: -291.710 where: short stacking energy: -131.253 Base-Backbone interact. energy: -0.161 local terms energy: -142.509646 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -39.202 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: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -377.403331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.403331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.555981 (E_RNA) where: Base-Base interactions energy: -265.211 where: short stacking energy: -113.305 Base-Backbone interact. energy: 0.760 local terms energy: -114.104912 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -341.011740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.011740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.386940 (E_RNA) where: Base-Base interactions energy: -235.338 where: short stacking energy: -95.027 Base-Backbone interact. energy: -0.347 local terms energy: -111.701793 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -22.885 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -545.044977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.044977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763790 (E_RNA) where: Base-Base interactions energy: -384.317 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.174 local terms energy: -167.272402 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -539.024496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.024496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.683694 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.332 local terms energy: -155.586395 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -46.903 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: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -523.642652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.765007 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.199 local terms energy: -155.172483 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -46.503 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -486.060971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.060971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.707605 (E_RNA) where: Base-Base interactions energy: -353.458 where: short stacking energy: -148.723 Base-Backbone interact. energy: 0.099 local terms energy: -138.348615 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 5.647 (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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -491.898941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.898941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.290028 (E_RNA) where: Base-Base interactions energy: -346.487 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.110 local terms energy: -151.692915 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.149 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -437.815916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.815916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.593735 (E_RNA) where: Base-Base interactions energy: -295.271 where: short stacking energy: -134.132 Base-Backbone interact. energy: 1.008 local terms energy: -145.330862 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 1.778 (S_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: 167 Temperature: 1.200000 Total energy: -425.329783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.329783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.931942 (E_RNA) where: Base-Base interactions energy: -292.807 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.489 local terms energy: -134.636232 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -423.752009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.752009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.823022 (E_RNA) where: Base-Base interactions energy: -316.313 where: short stacking energy: -114.217 Base-Backbone interact. energy: -1.169 local terms energy: -111.340989 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -23.385 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: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -352.990216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.990216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.091878 (E_RNA) where: Base-Base interactions energy: -225.060 where: short stacking energy: -92.425 Base-Backbone interact. energy: -0.673 local terms energy: -128.359431 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -371.660230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.660230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.974332 (E_RNA) where: Base-Base interactions energy: -265.390 where: short stacking energy: -104.081 Base-Backbone interact. energy: 0.816 local terms energy: -108.400379 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -546.747472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.747472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.668097 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.685 local terms energy: -161.491470 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 3.921 (S_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: 168 Temperature: 0.950000 Total energy: -535.220894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.220894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.317984 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.214 local terms energy: -160.577199 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.834 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -510.704787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.704787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.700819 (E_RNA) where: Base-Base interactions energy: -369.845 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.598 local terms energy: -148.257729 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 7.996 (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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -524.665845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.665845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728047 (E_RNA) where: Base-Base interactions energy: -370.238 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.016 local terms energy: -159.474556 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -43.897 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -490.189457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.189457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.540905 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.185 local terms energy: -144.576824 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -39.453 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -442.705555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.705555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.273103 (E_RNA) where: Base-Base interactions energy: -304.283 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.822 local terms energy: -140.168240 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -441.881828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.881828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.540961 (E_RNA) where: Base-Base interactions energy: -315.396 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.202 local terms energy: -130.942156 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -31.266 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -396.136034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.136034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.059957 (E_RNA) where: Base-Base interactions energy: -268.138 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.873 local terms energy: -131.049456 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -35.642 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -368.961359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.961359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.821717 (E_RNA) where: Base-Base interactions energy: -266.312 where: short stacking energy: -109.703 Base-Backbone interact. energy: 0.996 local terms energy: -107.504968 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -19.333 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -334.537460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.537460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718946 (E_RNA) where: Base-Base interactions energy: -223.976 where: short stacking energy: -92.826 Base-Backbone interact. energy: 0.227 local terms energy: -119.970533 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -547.644996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919554 (E_RNA) where: Base-Base interactions energy: -399.433 where: short stacking energy: -174.241 Base-Backbone interact. energy: -0.881 local terms energy: -152.605515 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -47.294 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -526.461144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.461144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603940 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -158.991 Base-Backbone interact. energy: -1.468 local terms energy: -152.632771 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 8.143 (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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -512.246240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.246240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.020554 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.176 local terms energy: -157.268009 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -43.215 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -519.660336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.660336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.685981 (E_RNA) where: Base-Base interactions energy: -364.984 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.200 local terms energy: -159.501247 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -488.775572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.775572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.131200 (E_RNA) where: Base-Base interactions energy: -344.358 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.285 local terms energy: -149.488027 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -467.557549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.557549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.196431 (E_RNA) where: Base-Base interactions energy: -337.389 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.515 local terms energy: -137.292450 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -46.384 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: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -422.188313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.188313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.485739 (E_RNA) where: Base-Base interactions energy: -297.520 where: short stacking energy: -123.090 Base-Backbone interact. energy: -0.209 local terms energy: -125.756714 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -397.418419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.418419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.576924 (E_RNA) where: Base-Base interactions energy: -274.725 where: short stacking energy: -119.584 Base-Backbone interact. energy: 1.097 local terms energy: -126.949805 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -393.516710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.516710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295848 (E_RNA) where: Base-Base interactions energy: -274.686 where: short stacking energy: -124.629 Base-Backbone interact. energy: -2.109 local terms energy: -119.500392 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -341.494531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.494531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.645170 (E_RNA) where: Base-Base interactions energy: -242.555 where: short stacking energy: -100.625 Base-Backbone interact. energy: 0.341 local terms energy: -106.431619 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 7.151 (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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -538.894121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.894121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.347637 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.186 local terms energy: -158.327509 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -46.551 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -523.574642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.574642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.229316 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.688 local terms energy: -154.800846 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 8.655 (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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -518.505282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.505282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.694460 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.510 local terms energy: -142.168531 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 6.189 (S_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: 170 Temperature: 1.050000 Total energy: -492.259255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.563003 (E_RNA) where: Base-Base interactions energy: -340.842 where: short stacking energy: -142.550 Base-Backbone interact. energy: -0.094 local terms energy: -156.627216 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -39.797 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: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -461.729983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.729983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.532752 (E_RNA) where: Base-Base interactions energy: -323.843 where: short stacking energy: -138.209 Base-Backbone interact. energy: -0.609 local terms energy: -146.081153 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -462.806918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.806918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.498297 (E_RNA) where: Base-Base interactions energy: -318.009 where: short stacking energy: -119.950 Base-Backbone interact. energy: -1.355 local terms energy: -147.133745 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -430.676505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.676505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.313495 (E_RNA) where: Base-Base interactions energy: -298.299 where: short stacking energy: -127.984 Base-Backbone interact. energy: -0.583 local terms energy: -134.430646 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 2.637 (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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -391.557659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.557659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.477017 (E_RNA) where: Base-Base interactions energy: -276.216 where: short stacking energy: -116.827 Base-Backbone interact. energy: 4.318 local terms energy: -121.578522 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -35.037 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: 170 Temperature: 1.300000 Total energy: -360.164399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.164399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.444905 (E_RNA) where: Base-Base interactions energy: -251.131 where: short stacking energy: -111.438 Base-Backbone interact. energy: -0.304 local terms energy: -112.009686 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -24.725 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: 170 Temperature: 1.350000 Total energy: -379.933796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.933796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.055167 (E_RNA) where: Base-Base interactions energy: -259.654 where: short stacking energy: -119.488 Base-Backbone interact. energy: -0.636 local terms energy: -121.764561 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -28.472 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -539.111853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.111853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.673112 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.448 local terms energy: -162.316934 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 6.561 (S_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: -524.192334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.192334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.571789 (E_RNA) where: Base-Base interactions energy: -378.760 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.271 local terms energy: -148.540939 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 3.379 (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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -529.710975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.710975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.702293 (E_RNA) where: Base-Base interactions energy: -381.323 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.102 local terms energy: -152.276747 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 3.991 (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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -489.165096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.165096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.366736 (E_RNA) where: Base-Base interactions energy: -334.862 where: short stacking energy: -149.202 Base-Backbone interact. energy: -1.122 local terms energy: -160.383166 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -44.976 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: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -484.069937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.069937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.594817 (E_RNA) where: Base-Base interactions energy: -343.005 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.017 local terms energy: -147.572589 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -460.768391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.768391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.130829 (E_RNA) where: Base-Base interactions energy: -320.981 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.055 local terms energy: -145.094153 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -41.312 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -463.975775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.975775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.318059 (E_RNA) where: Base-Base interactions energy: -317.211 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.071 local terms energy: -155.035687 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -407.067031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.067031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.623152 (E_RNA) where: Base-Base interactions energy: -282.552 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.254 local terms energy: -127.817037 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 3.556 (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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -371.406622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.406622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.715342 (E_RNA) where: Base-Base interactions energy: -267.055 where: short stacking energy: -112.205 Base-Backbone interact. energy: -1.249 local terms energy: -107.411299 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -22.899 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -392.151104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.151104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.210658 (E_RNA) where: Base-Base interactions energy: -276.637 where: short stacking energy: -114.015 Base-Backbone interact. energy: -1.836 local terms energy: -116.737409 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 3.060 (S_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: 172 Temperature: 0.900000 Total energy: -541.199271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.199271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.011203 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.189 local terms energy: -169.489222 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.005 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -529.192389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.192389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.817107 (E_RNA) where: Base-Base interactions energy: -379.981 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.167 local terms energy: -155.669395 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -41.607 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -517.400896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.400896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.975767 (E_RNA) where: Base-Base interactions energy: -369.529 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.446 local terms energy: -153.000280 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -482.102422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.102422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.290422 (E_RNA) where: Base-Base interactions energy: -332.798 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.027 local terms energy: -154.465244 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -44.766 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -478.888856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.888856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.711818 (E_RNA) where: Base-Base interactions energy: -344.440 where: short stacking energy: -142.800 Base-Backbone interact. energy: -0.091 local terms energy: -140.180868 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -40.407 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -492.948057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.948057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.620866 (E_RNA) where: Base-Base interactions energy: -333.329 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.032 local terms energy: -164.260285 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 4.673 (S_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: 172 Temperature: 1.200000 Total energy: -455.165522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.165522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.853500 (E_RNA) where: Base-Base interactions energy: -310.382 where: short stacking energy: -127.228 Base-Backbone interact. energy: 4.060 local terms energy: -154.531682 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -36.905 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -404.566427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.566427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.750657 (E_RNA) where: Base-Base interactions energy: -276.738 where: short stacking energy: -112.192 Base-Backbone interact. energy: -0.204 local terms energy: -130.809550 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -413.328661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.328661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.225474 (E_RNA) where: Base-Base interactions energy: -287.718 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.143 local terms energy: -126.364982 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -349.282204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.282204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.231163 (E_RNA) where: Base-Base interactions energy: -242.080 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.981 local terms energy: -109.170658 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 2.949 (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: 173 Temperature: 0.900000 Total energy: -549.019019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.019019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649881 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.113 local terms energy: -153.558855 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -47.898 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: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -534.923701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.323488 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.932 local terms energy: -155.589752 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -520.548469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.548469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.431841 (E_RNA) where: Base-Base interactions energy: -373.984 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.280 local terms energy: -153.168548 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -494.808865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.808865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634755 (E_RNA) where: Base-Base interactions energy: -344.025 where: short stacking energy: -137.392 Base-Backbone interact. energy: -0.102 local terms energy: -159.507064 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -463.377424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.377424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.730897 (E_RNA) where: Base-Base interactions energy: -328.451 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.600 local terms energy: -136.679698 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -33.312 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -469.358495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.358495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.270121 (E_RNA) where: Base-Base interactions energy: -326.955 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.050 local terms energy: -151.265444 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 8.912 (S_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: 173 Temperature: 1.200000 Total energy: -442.963774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.963774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.273600 (E_RNA) where: Base-Base interactions energy: -317.639 where: short stacking energy: -139.931 Base-Backbone interact. energy: -0.466 local terms energy: -130.168770 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -38.558 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -427.900699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.900699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.273594 (E_RNA) where: Base-Base interactions energy: -292.911 where: short stacking energy: -122.269 Base-Backbone interact. energy: 3.011 local terms energy: -139.374049 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -39.036 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -390.398820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.398820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.849263 (E_RNA) where: Base-Base interactions energy: -255.283 where: short stacking energy: -113.296 Base-Backbone interact. energy: -1.070 local terms energy: -138.496108 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -29.238 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: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -343.902886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.902886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.466148 (E_RNA) where: Base-Base interactions energy: -226.315 where: short stacking energy: -94.491 Base-Backbone interact. energy: -0.089 local terms energy: -120.061502 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 2.563 (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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -533.201939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.201939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.085970 (E_RNA) where: Base-Base interactions energy: -384.317 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.634 local terms energy: -153.134894 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -42.604 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -531.868387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.868387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687297 (E_RNA) where: Base-Base interactions energy: -380.036 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.332 local terms energy: -159.318713 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 7.819 (S_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: 174 Temperature: 1.000000 Total energy: -518.062948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.062948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926767 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.108 local terms energy: -155.333337 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -42.301 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -487.458491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.458491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.278368 (E_RNA) where: Base-Base interactions energy: -346.428 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.020 local terms energy: -147.830354 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 6.820 (S_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: 174 Temperature: 1.100000 Total energy: -477.542699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.542699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.953966 (E_RNA) where: Base-Base interactions energy: -338.490 where: short stacking energy: -140.800 Base-Backbone interact. energy: -0.290 local terms energy: -144.173849 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -43.553 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -469.957017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.957017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.282705 (E_RNA) where: Base-Base interactions energy: -338.349 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.075 local terms energy: -137.858832 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -35.956 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -437.703752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.703752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.601172 (E_RNA) where: Base-Base interactions energy: -298.570 where: short stacking energy: -130.723 Base-Backbone interact. energy: 1.861 local terms energy: -145.891512 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 4.897 (S_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: 174 Temperature: 1.250000 Total energy: -437.830877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.830877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.411788 (E_RNA) where: Base-Base interactions energy: -299.530 where: short stacking energy: -117.492 Base-Backbone interact. energy: 0.008 local terms energy: -139.889482 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 1.581 (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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -348.227250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.227250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.116829 (E_RNA) where: Base-Base interactions energy: -229.341 where: short stacking energy: -100.660 Base-Backbone interact. energy: 0.140 local terms energy: -122.915937 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -20.189 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -358.661202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.661202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.246702 (E_RNA) where: Base-Base interactions energy: -250.935 where: short stacking energy: -105.592 Base-Backbone interact. energy: 0.077 local terms energy: -112.388756 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -24.251 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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -523.621039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.621039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.528359 (E_RNA) where: Base-Base interactions energy: -372.958 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.226 local terms energy: -157.344307 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -520.590441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.590441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.332140 (E_RNA) where: Base-Base interactions energy: -377.165 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.488 local terms energy: -149.679287 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -41.230 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -523.783170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.783170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.748365 (E_RNA) where: Base-Base interactions energy: -379.175 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.656 local terms energy: -149.917020 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -46.704 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -495.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.408625 (E_RNA) where: Base-Base interactions energy: -346.924 where: short stacking energy: -157.424 Base-Backbone interact. energy: -1.286 local terms energy: -154.198027 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.562 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -459.217098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.217098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659890 (E_RNA) where: Base-Base interactions energy: -325.654 where: short stacking energy: -128.557 Base-Backbone interact. energy: -0.806 local terms energy: -139.199518 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -33.663 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: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -468.868560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.868560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.462609 (E_RNA) where: Base-Base interactions energy: -332.952 where: short stacking energy: -131.766 Base-Backbone interact. energy: -0.126 local terms energy: -143.384377 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -41.953 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -445.795769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.795769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.077282 (E_RNA) where: Base-Base interactions energy: -324.214 where: short stacking energy: -125.547 Base-Backbone interact. energy: -0.628 local terms energy: -127.235480 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -34.312 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: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -428.072594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.072594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.726357 (E_RNA) where: Base-Base interactions energy: -307.206 where: short stacking energy: -124.936 Base-Backbone interact. energy: 1.491 local terms energy: -123.010883 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -362.007909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.007909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.865099 (E_RNA) where: Base-Base interactions energy: -257.450 where: short stacking energy: -98.916 Base-Backbone interact. energy: -1.023 local terms energy: -109.391734 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -19.676 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -373.744959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.744959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.783983 (E_RNA) where: Base-Base interactions energy: -255.170 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.303 local terms energy: -119.311031 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -28.689 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -523.738345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.738345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.396052 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.714 local terms energy: -162.728219 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -45.351 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: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -517.268424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.268424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.026644 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.700 local terms energy: -158.817990 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -42.143 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: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -533.114825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.114825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326414 (E_RNA) where: Base-Base interactions energy: -371.627 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.161 local terms energy: -167.538723 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.789 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -476.962757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.962757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.619260 (E_RNA) where: Base-Base interactions energy: -340.018 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.127 local terms energy: -144.474290 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -470.281938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.281938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.999573 (E_RNA) where: Base-Base interactions energy: -330.021 where: short stacking energy: -138.488 Base-Backbone interact. energy: -0.047 local terms energy: -146.930724 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -38.253 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -455.614537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.614537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.475898 (E_RNA) where: Base-Base interactions energy: -317.430 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.153 local terms energy: -143.892680 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -38.408 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: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -443.719260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.719260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.029485 (E_RNA) where: Base-Base interactions energy: -303.805 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.034 local terms energy: -147.190829 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -38.026 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -471.851180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.851180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.318897 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -131.993 Base-Backbone interact. energy: -0.367 local terms energy: -133.810900 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -40.980 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -345.996884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.996884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.767770 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -101.617 Base-Backbone interact. energy: -0.857 local terms energy: -114.623300 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 2.771 (S_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: 176 Temperature: 1.350000 Total energy: -343.547080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.547080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.917345 (E_RNA) where: Base-Base interactions energy: -235.494 where: short stacking energy: -93.003 Base-Backbone interact. energy: -1.003 local terms energy: -113.420663 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -531.367466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.367466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.266585 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.494 local terms energy: -151.629342 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -38.521 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: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -532.189122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.189122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.037164 (E_RNA) where: Base-Base interactions energy: -376.372 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.111 local terms energy: -160.553840 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -46.998 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -518.361599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.361599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.910946 (E_RNA) where: Base-Base interactions energy: -365.784 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.282 local terms energy: -159.845255 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -469.029812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.029812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.717183 (E_RNA) where: Base-Base interactions energy: -335.686 where: short stacking energy: -140.257 Base-Backbone interact. energy: 0.791 local terms energy: -138.822371 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -38.144 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: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -465.197107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.197107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.581850 (E_RNA) where: Base-Base interactions energy: -321.510 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.350 local terms energy: -150.721926 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -35.832 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -478.312204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.312204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.024474 (E_RNA) where: Base-Base interactions energy: -338.742 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.525 local terms energy: -146.757384 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -457.918212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.918212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.390663 (E_RNA) where: Base-Base interactions energy: -329.541 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.212 local terms energy: -136.637161 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 8.472 (S_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: -446.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.628728 (E_RNA) where: Base-Base interactions energy: -320.083 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.088 local terms energy: -133.457103 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 7.578 (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: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -364.858615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.858615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.610948 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.078 local terms energy: -116.339518 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 7.752 (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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -344.557633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.557633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.369295 (E_RNA) where: Base-Base interactions energy: -242.726 where: short stacking energy: -103.781 Base-Backbone interact. energy: -0.567 local terms energy: -105.076144 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -11.793 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -537.149077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.409123 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.217 local terms energy: -164.304662 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -45.710 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -522.760124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.760124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.549417 (E_RNA) where: Base-Base interactions energy: -372.714 where: short stacking energy: -153.086 Base-Backbone interact. energy: -1.303 local terms energy: -152.532448 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 3.789 (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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -530.197233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.197233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.855313 (E_RNA) where: Base-Base interactions energy: -381.437 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.604 local terms energy: -151.814260 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -499.435117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.435117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.528006 (E_RNA) where: Base-Base interactions energy: -352.012 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.180 local terms energy: -152.335933 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -46.081 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -469.612205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.612205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.503106 (E_RNA) where: Base-Base interactions energy: -328.252 where: short stacking energy: -139.744 Base-Backbone interact. energy: -0.141 local terms energy: -148.110252 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -468.320077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.320077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.908247 (E_RNA) where: Base-Base interactions energy: -337.743 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.502 local terms energy: -134.662480 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -445.431829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.431829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.885157 (E_RNA) where: Base-Base interactions energy: -325.408 where: short stacking energy: -138.384 Base-Backbone interact. energy: -1.304 local terms energy: -123.173897 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 4.453 (S_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: 178 Temperature: 1.250000 Total energy: -427.515220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.515220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.681512 (E_RNA) where: Base-Base interactions energy: -301.392 where: short stacking energy: -126.029 Base-Backbone interact. energy: -1.248 local terms energy: -132.041586 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -33.921 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: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -356.587058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.587058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.601096 (E_RNA) where: Base-Base interactions energy: -249.360 where: short stacking energy: -110.274 Base-Backbone interact. energy: -0.831 local terms energy: -115.409899 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -333.275387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.275387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.353407 (E_RNA) where: Base-Base interactions energy: -237.296 where: short stacking energy: -97.464 Base-Backbone interact. energy: -0.417 local terms energy: -99.640168 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 4.078 (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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -532.786387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.786387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.146695 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.755 local terms energy: -164.067184 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 8.360 (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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -517.646736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.646736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.990161 (E_RNA) where: Base-Base interactions energy: -380.372 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.278 local terms energy: -144.340661 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -46.482 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -512.652582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.652582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.396627 (E_RNA) where: Base-Base interactions energy: -370.747 where: short stacking energy: -158.275 Base-Backbone interact. energy: -1.021 local terms energy: -147.628681 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -515.137568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.137568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.771580 (E_RNA) where: Base-Base interactions energy: -372.896 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.024 local terms energy: -148.851949 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -47.643 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: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -472.304096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.304096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.573145 (E_RNA) where: Base-Base interactions energy: -336.566 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.155 local terms energy: -140.851999 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -457.511320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.626076 (E_RNA) where: Base-Base interactions energy: -323.216 where: short stacking energy: -126.870 Base-Backbone interact. energy: 0.797 local terms energy: -139.207211 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -36.849 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: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -456.354553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.354553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.203036 (E_RNA) where: Base-Base interactions energy: -320.795 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.468 local terms energy: -141.940424 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -39.059 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: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -433.327357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.327357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.508342 (E_RNA) where: Base-Base interactions energy: -305.308 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.098 local terms energy: -130.102223 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 2.181 (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: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -360.445042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.445042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.825128 (E_RNA) where: Base-Base interactions energy: -251.219 where: short stacking energy: -104.878 Base-Backbone interact. energy: -0.496 local terms energy: -114.109335 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -26.384 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -342.053574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.053574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.026214 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -88.594 Base-Backbone interact. energy: -0.259 local terms energy: -119.168458 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -18.286 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: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -534.818013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.818013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.192748 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.481 local terms energy: -152.836026 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -519.956494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.956494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.858709 (E_RNA) where: Base-Base interactions energy: -368.440 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.365 local terms energy: -157.054037 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -46.000 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -527.404595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.404595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.274986 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.063 local terms energy: -163.566050 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 7.870 (S_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: -495.969575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.307688 (E_RNA) where: Base-Base interactions energy: -346.916 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.332 local terms energy: -155.059532 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -42.962 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -479.251591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.251591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.639207 (E_RNA) where: Base-Base interactions energy: -346.279 where: short stacking energy: -147.467 Base-Backbone interact. energy: -1.287 local terms energy: -137.073268 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 5.388 (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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -463.745560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.745560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.398018 (E_RNA) where: Base-Base interactions energy: -318.923 where: short stacking energy: -137.404 Base-Backbone interact. energy: 1.027 local terms energy: -152.502488 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.444 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -412.989932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.989932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.002911 (E_RNA) where: Base-Base interactions energy: -287.720 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.548 local terms energy: -126.735050 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -450.019145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.019145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.571264 (E_RNA) where: Base-Base interactions energy: -318.205 where: short stacking energy: -142.287 Base-Backbone interact. energy: 1.457 local terms energy: -140.823099 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -39.884 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -363.005956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.005956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.205616 (E_RNA) where: Base-Base interactions energy: -244.494 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.783 local terms energy: -119.928580 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 2.200 (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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -332.739877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.739877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.934400 (E_RNA) where: Base-Base interactions energy: -238.718 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.358 local terms energy: -98.858662 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -543.686681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.686681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.008283 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.215 local terms energy: -167.220960 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -539.360008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.360008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.795143 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.703 local terms energy: -159.575127 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 7.435 (S_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: -509.534917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.534917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.638753 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.191 local terms energy: -148.761563 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -42.121 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -479.591132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.591132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.499915 (E_RNA) where: Base-Base interactions energy: -340.885 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.295 local terms energy: -146.320011 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -517.662840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.662840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.635210 (E_RNA) where: Base-Base interactions energy: -374.484 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.085 local terms energy: -150.066034 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 6.972 (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: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -457.632919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.632919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.046487 (E_RNA) where: Base-Base interactions energy: -325.193 where: short stacking energy: -123.681 Base-Backbone interact. energy: -2.167 local terms energy: -134.685696 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 4.414 (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: 181 Temperature: 1.200000 Total energy: -422.572725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.572725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.136157 (E_RNA) where: Base-Base interactions energy: -290.828 where: short stacking energy: -119.446 Base-Backbone interact. energy: -0.332 local terms energy: -133.976612 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -385.269899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.269899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.871340 (E_RNA) where: Base-Base interactions energy: -258.858 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.729 local terms energy: -128.284166 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -430.421916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.421916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.287843 (E_RNA) where: Base-Base interactions energy: -310.533 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.301 local terms energy: -126.453565 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -36.916 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -362.831555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.831555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.667416 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.654 local terms energy: -100.733928 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 1.836 (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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -544.648492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.648492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386408 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.148 local terms energy: -170.725848 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 5.738 (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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -516.529099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.529099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.029735 (E_RNA) where: Base-Base interactions energy: -365.396 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.493 local terms energy: -156.140936 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 5.501 (S_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: -517.805640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.805640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.256363 (E_RNA) where: Base-Base interactions energy: -373.580 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.102 local terms energy: -150.574376 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -45.625 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -483.552478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.552478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.112875 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.081 local terms energy: -145.156360 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -37.420 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: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -500.473941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.473941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039552 (E_RNA) where: Base-Base interactions energy: -360.568 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.117 local terms energy: -145.354976 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -42.755 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -480.106460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.106460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.015887 (E_RNA) where: Base-Base interactions energy: -337.552 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.022 local terms energy: -148.442101 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -398.044920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.044920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.825159 (E_RNA) where: Base-Base interactions energy: -276.578 where: short stacking energy: -111.244 Base-Backbone interact. energy: 0.497 local terms energy: -123.743361 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -426.947161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.947161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.508261 (E_RNA) where: Base-Base interactions energy: -295.240 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.832 local terms energy: -134.436452 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -35.839 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -394.806027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.806027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.708399 (E_RNA) where: Base-Base interactions energy: -271.719 where: short stacking energy: -114.645 Base-Backbone interact. energy: -0.105 local terms energy: -125.883735 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 2.902 (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: 182 Temperature: 1.350000 Total energy: -338.253482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.253482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.443357 (E_RNA) where: Base-Base interactions energy: -234.426 where: short stacking energy: -86.719 Base-Backbone interact. energy: 1.009 local terms energy: -111.026667 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -16.418 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: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -540.773254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.773254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245974 (E_RNA) where: Base-Base interactions energy: -382.916 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.585 local terms energy: -160.744944 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 3.473 (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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -536.385362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.385362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.314770 (E_RNA) where: Base-Base interactions energy: -386.083 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.165 local terms energy: -154.066858 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -502.152397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.152397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.804052 (E_RNA) where: Base-Base interactions energy: -336.467 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.028 local terms energy: -170.308450 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -51.289 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -516.054858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.054858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.001784 (E_RNA) where: Base-Base interactions energy: -373.038 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.184 local terms energy: -148.779772 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 5.947 (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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -479.253506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.478134 (E_RNA) where: Base-Base interactions energy: -332.748 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.520 local terms energy: -152.210268 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -40.727 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: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -449.125837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.125837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.890730 (E_RNA) where: Base-Base interactions energy: -325.854 where: short stacking energy: -144.841 Base-Backbone interact. energy: 1.011 local terms energy: -130.047423 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -37.368 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: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -410.361488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.361488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.434756 (E_RNA) where: Base-Base interactions energy: -273.786 where: short stacking energy: -114.032 Base-Backbone interact. energy: -0.391 local terms energy: -137.258132 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 1.073 (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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -438.499711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.499711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.393091 (E_RNA) where: Base-Base interactions energy: -308.068 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.125 local terms energy: -132.200294 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -388.022999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.022999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.895820 (E_RNA) where: Base-Base interactions energy: -266.081 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.803 local terms energy: -124.011715 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 2.873 (S_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: 183 Temperature: 1.350000 Total energy: -338.213182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.213182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.964181 (E_RNA) where: Base-Base interactions energy: -228.903 where: short stacking energy: -91.597 Base-Backbone interact. energy: -1.017 local terms energy: -114.043693 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -27.033 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -521.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.674921 (E_RNA) where: Base-Base interactions energy: -369.416 where: short stacking energy: -145.714 Base-Backbone interact. energy: 0.797 local terms energy: -158.056150 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -44.159 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: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -518.076891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.076891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.004734 (E_RNA) where: Base-Base interactions energy: -363.959 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.425 local terms energy: -158.620362 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 4.928 (S_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: 184 Temperature: 1.000000 Total energy: -526.546385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.546385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.892965 (E_RNA) where: Base-Base interactions energy: -375.097 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.436 local terms energy: -158.359512 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -493.250093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.355910 (E_RNA) where: Base-Base interactions energy: -355.202 where: short stacking energy: -146.030 Base-Backbone interact. energy: 0.947 local terms energy: -147.100270 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -40.358 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -463.971119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.971119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.451811 (E_RNA) where: Base-Base interactions energy: -325.075 where: short stacking energy: -131.947 Base-Backbone interact. energy: -0.214 local terms energy: -147.163600 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 8.481 (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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -460.933337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.933337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.423624 (E_RNA) where: Base-Base interactions energy: -332.433 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.212 local terms energy: -133.779276 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -39.064 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: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -437.956796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.956796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.791370 (E_RNA) where: Base-Base interactions energy: -295.858 where: short stacking energy: -127.327 Base-Backbone interact. energy: -1.107 local terms energy: -142.826215 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -363.332102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.332102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.739057 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -98.674 Base-Backbone interact. energy: -0.815 local terms energy: -115.374280 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -342.332837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.332837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.379017 (E_RNA) where: Base-Base interactions energy: -231.385 where: short stacking energy: -91.789 Base-Backbone interact. energy: 2.549 local terms energy: -118.542730 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -16.132 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -369.519739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.519739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.876296 (E_RNA) where: Base-Base interactions energy: -266.177 where: short stacking energy: -101.430 Base-Backbone interact. energy: 1.318 local terms energy: -108.016820 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -549.296222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.296222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.289156 (E_RNA) where: Base-Base interactions energy: -381.288 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.300 local terms energy: -170.700642 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 2.993 (S_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: 185 Temperature: 0.950000 Total energy: -518.605280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.605280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.118336 (E_RNA) where: Base-Base interactions energy: -367.565 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.381 local terms energy: -158.172658 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -43.346 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: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -521.126500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.126500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.587247 (E_RNA) where: Base-Base interactions energy: -377.875 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.209 local terms energy: -146.503780 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -487.487626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.487626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.527379 (E_RNA) where: Base-Base interactions energy: -343.281 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.445 local terms energy: -150.801703 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -40.401 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -494.275911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.275911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.527039 (E_RNA) where: Base-Base interactions energy: -351.271 where: short stacking energy: -148.822 Base-Backbone interact. energy: 0.120 local terms energy: -147.376626 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -35.987 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -463.128747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.128747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.198781 (E_RNA) where: Base-Base interactions energy: -328.341 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.611 local terms energy: -139.246718 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -398.970916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.970916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.233212 (E_RNA) where: Base-Base interactions energy: -282.288 where: short stacking energy: -112.573 Base-Backbone interact. energy: -0.388 local terms energy: -118.557381 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -18.637 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: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -356.566263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.566263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.282767 (E_RNA) where: Base-Base interactions energy: -237.034 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.911 local terms energy: -121.337991 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 2.717 (S_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: 185 Temperature: 1.300000 Total energy: -315.877712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.877712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.098890 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.453 local terms energy: -124.337723 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 9.221 (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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -357.703333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.703333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.354538 (E_RNA) where: Base-Base interactions energy: -259.175 where: short stacking energy: -99.878 Base-Backbone interact. energy: -0.442 local terms energy: -99.737110 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 1.651 (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: 186 Temperature: 0.900000 Total energy: -544.108300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307178 (E_RNA) where: Base-Base interactions energy: -378.414 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.693 local terms energy: -169.199737 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -520.351072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.351072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013298 (E_RNA) where: Base-Base interactions energy: -371.992 where: short stacking energy: -148.661 Base-Backbone interact. energy: -0.378 local terms energy: -154.642493 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 6.662 (S_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: 186 Temperature: 1.000000 Total energy: -525.092875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.092875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039617 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.435 local terms energy: -160.034529 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -46.140 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -487.773204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.773204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.948985 (E_RNA) where: Base-Base interactions energy: -344.558 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.055 local terms energy: -148.335454 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -467.546646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.546646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.392500 (E_RNA) where: Base-Base interactions energy: -330.450 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.886 local terms energy: -143.056023 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -44.810 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -487.270141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.270141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.905906 (E_RNA) where: Base-Base interactions energy: -364.066 where: short stacking energy: -160.976 Base-Backbone interact. energy: 1.003 local terms energy: -127.842827 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -48.162 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -415.446451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.446451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729146 (E_RNA) where: Base-Base interactions energy: -290.101 where: short stacking energy: -135.116 Base-Backbone interact. energy: -1.093 local terms energy: -125.535985 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -29.201 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -357.952217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.952217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.409697 (E_RNA) where: Base-Base interactions energy: -250.008 where: short stacking energy: -97.700 Base-Backbone interact. energy: -1.701 local terms energy: -107.700845 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -403.462973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.462973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.044884 (E_RNA) where: Base-Base interactions energy: -280.941 where: short stacking energy: -120.419 Base-Backbone interact. energy: -0.136 local terms energy: -123.967823 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 1.582 (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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -304.941344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.941344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.660498 (E_RNA) where: Base-Base interactions energy: -204.944 where: short stacking energy: -88.345 Base-Backbone interact. energy: 0.469 local terms energy: -110.185621 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 9.719 (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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -547.818251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.818251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891262 (E_RNA) where: Base-Base interactions energy: -388.252 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.690 local terms energy: -164.949610 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -46.501 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: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -533.579890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.579890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.202498 (E_RNA) where: Base-Base interactions energy: -370.764 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.545 local terms energy: -165.893291 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -45.357 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -521.377674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.377674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108514 (E_RNA) where: Base-Base interactions energy: -371.426 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.246 local terms energy: -155.436557 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -493.641732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.641732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.196348 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -154.791 Base-Backbone interact. energy: 0.049 local terms energy: -143.422896 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -38.118 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: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -483.071736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.071736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.167693 (E_RNA) where: Base-Base interactions energy: -346.710 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.006 local terms energy: -144.451385 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -40.431 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -427.031560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.031560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.250256 (E_RNA) where: Base-Base interactions energy: -296.499 where: short stacking energy: -137.786 Base-Backbone interact. energy: -1.180 local terms energy: -131.570419 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 2.219 (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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -490.456355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.456355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.059539 (E_RNA) where: Base-Base interactions energy: -352.025 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.267 local terms energy: -142.768116 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -40.927 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -419.559818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.559818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.872730 (E_RNA) where: Base-Base interactions energy: -284.749 where: short stacking energy: -115.890 Base-Backbone interact. energy: -0.176 local terms energy: -135.947369 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -382.694582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.322154 (E_RNA) where: Base-Base interactions energy: -261.885 where: short stacking energy: -112.991 Base-Backbone interact. energy: -1.642 local terms energy: -122.794647 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -327.575770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.575770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.110979 (E_RNA) where: Base-Base interactions energy: -226.909 where: short stacking energy: -104.171 Base-Backbone interact. energy: -0.513 local terms energy: -111.688440 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 11.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -548.139966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.139966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731119 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.550 local terms energy: -159.872506 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 6.591 (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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -530.531493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.531493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.552611 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.348 local terms energy: -160.892161 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -48.332 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: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -521.862898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.862898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.762252 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.147 local terms energy: -151.214181 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -493.280050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.280050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801435 (E_RNA) where: Base-Base interactions energy: -354.848 where: short stacking energy: -158.896 Base-Backbone interact. energy: -1.142 local terms energy: -144.811409 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 7.521 (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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -503.351303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.351303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.741048 (E_RNA) where: Base-Base interactions energy: -359.830 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.269 local terms energy: -148.641485 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 5.390 (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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -453.445343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.445343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.425689 (E_RNA) where: Base-Base interactions energy: -322.117 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.031 local terms energy: -139.276863 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 7.980 (S_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: 188 Temperature: 1.200000 Total energy: -435.931541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.931541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.326448 (E_RNA) where: Base-Base interactions energy: -309.998 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.773 local terms energy: -130.555277 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -36.844 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: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -416.842974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.842974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.602434 (E_RNA) where: Base-Base interactions energy: -290.325 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.174 local terms energy: -128.102798 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -30.658 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -343.686934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.686934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.605343 (E_RNA) where: Base-Base interactions energy: -235.080 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.709 local terms energy: -113.816248 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 5.918 (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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -347.223472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.223472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746600 (E_RNA) where: Base-Base interactions energy: -258.220 where: short stacking energy: -107.100 Base-Backbone interact. energy: 0.274 local terms energy: -93.800618 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 4.523 (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: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -542.912458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.912458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.005517 (E_RNA) where: Base-Base interactions energy: -385.367 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.334 local terms energy: -163.305103 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -529.900225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.900225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.043495 (E_RNA) where: Base-Base interactions energy: -373.685 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.198 local terms energy: -163.160330 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 7.143 (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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -523.594809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.520150 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.696 local terms energy: -156.323746 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -485.990296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.990296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.524613 (E_RNA) where: Base-Base interactions energy: -343.701 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.812 local terms energy: -147.011442 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -42.214 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -477.922165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.922165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.884516 (E_RNA) where: Base-Base interactions energy: -344.941 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.232 local terms energy: -138.711496 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -41.461 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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -460.460804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.460804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.020078 (E_RNA) where: Base-Base interactions energy: -323.164 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.215 local terms energy: -145.640504 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -36.030 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: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -434.391286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.391286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.323305 (E_RNA) where: Base-Base interactions energy: -305.304 where: short stacking energy: -127.867 Base-Backbone interact. energy: -0.141 local terms energy: -134.877952 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -34.688 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -400.551412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.551412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.299080 (E_RNA) where: Base-Base interactions energy: -279.547 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.561 local terms energy: -124.190678 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -32.120 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -440.010019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.010019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.073757 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -130.750 Base-Backbone interact. energy: -1.773 local terms energy: -126.595886 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -358.827293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.827293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.045989 (E_RNA) where: Base-Base interactions energy: -250.662 where: short stacking energy: -104.417 Base-Backbone interact. energy: -0.948 local terms energy: -110.435311 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -533.497855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.497855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022447 (E_RNA) where: Base-Base interactions energy: -381.396 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.276 local terms energy: -158.350712 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 6.525 (S_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: 190 Temperature: 0.950000 Total energy: -525.328292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.328292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.056220 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.300 local terms energy: -162.650863 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -49.876 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -513.220235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.220235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.961799 (E_RNA) where: Base-Base interactions energy: -351.138 where: short stacking energy: -162.912 Base-Backbone interact. energy: 0.658 local terms energy: -169.481346 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -52.487 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: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -507.748678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.748678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.136155 (E_RNA) where: Base-Base interactions energy: -363.288 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.008 local terms energy: -151.839348 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -465.798839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.798839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.488983 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.702 local terms energy: -139.042753 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 4.690 (S_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: 190 Temperature: 1.150000 Total energy: -463.564543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.564543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.379960 (E_RNA) where: Base-Base interactions energy: -315.989 where: short stacking energy: -142.328 Base-Backbone interact. energy: -0.803 local terms energy: -153.588156 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -426.149066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.149066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.812968 (E_RNA) where: Base-Base interactions energy: -294.568 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.160 local terms energy: -134.085711 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 2.664 (S_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: 190 Temperature: 1.250000 Total energy: -444.494102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.494102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.704303 (E_RNA) where: Base-Base interactions energy: -313.289 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.141 local terms energy: -139.274560 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 8.210 (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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -429.672392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.672392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.389551 (E_RNA) where: Base-Base interactions energy: -306.441 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.449 local terms energy: -131.499739 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -343.338571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.338571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.473041 (E_RNA) where: Base-Base interactions energy: -234.342 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.521 local terms energy: -113.609957 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -19.444 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -541.032436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.032436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.045198 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.481 local terms energy: -164.608613 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.180 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: 191 Temperature: 0.950000 Total energy: -532.004161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.004161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.509160 (E_RNA) where: Base-Base interactions energy: -379.258 where: short stacking energy: -163.047 Base-Backbone interact. energy: 0.135 local terms energy: -159.386826 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -46.591 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -523.490935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.490935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865231 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -150.042 Base-Backbone interact. energy: -1.169 local terms energy: -171.145779 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.024 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: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -506.491553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.491553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.031322 (E_RNA) where: Base-Base interactions energy: -352.206 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.098 local terms energy: -158.726626 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -45.151 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: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -477.759636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.759636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.257226 (E_RNA) where: Base-Base interactions energy: -340.588 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.428 local terms energy: -142.241648 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -42.582 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -473.189994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.189994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.136517 (E_RNA) where: Base-Base interactions energy: -326.258 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.097 local terms energy: -152.782234 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 5.947 (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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -414.595444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.595444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.360534 (E_RNA) where: Base-Base interactions energy: -282.255 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.731 local terms energy: -133.374940 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 1.765 (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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -451.119831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.119831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.677570 (E_RNA) where: Base-Base interactions energy: -328.996 where: short stacking energy: -141.327 Base-Backbone interact. energy: -0.041 local terms energy: -128.640475 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -41.257 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -425.526630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.526630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.194213 (E_RNA) where: Base-Base interactions energy: -299.908 where: short stacking energy: -127.100 Base-Backbone interact. energy: -0.531 local terms energy: -131.755202 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 6.668 (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: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -372.783160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.783160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.124011 (E_RNA) where: Base-Base interactions energy: -256.818 where: short stacking energy: -101.695 Base-Backbone interact. energy: -0.101 local terms energy: -118.204501 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -541.489365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.862640 (E_RNA) where: Base-Base interactions energy: -379.166 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.648 local terms energy: -169.049203 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.717 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -537.701825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.701825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.475086 (E_RNA) where: Base-Base interactions energy: -383.901 where: short stacking energy: -164.288 Base-Backbone interact. energy: -1.308 local terms energy: -159.266071 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -506.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.146960 (E_RNA) where: Base-Base interactions energy: -355.025 where: short stacking energy: -152.987 Base-Backbone interact. energy: 0.274 local terms energy: -154.396912 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -486.938891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.938891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.550306 (E_RNA) where: Base-Base interactions energy: -343.585 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.467 local terms energy: -149.497969 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -44.745 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: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -473.225275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.225275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.555671 (E_RNA) where: Base-Base interactions energy: -343.085 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.528 local terms energy: -137.942400 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -33.833 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: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -456.217277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.217277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.308939 (E_RNA) where: Base-Base interactions energy: -322.498 where: short stacking energy: -121.555 Base-Backbone interact. energy: -1.156 local terms energy: -140.654870 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -464.972235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.972235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.015035 (E_RNA) where: Base-Base interactions energy: -334.399 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.071 local terms energy: -137.545347 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -406.570618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.570618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.434131 (E_RNA) where: Base-Base interactions energy: -291.107 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.779 local terms energy: -116.548043 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 1.864 (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: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -423.035387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.035387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.089092 (E_RNA) where: Base-Base interactions energy: -309.759 where: short stacking energy: -138.467 Base-Backbone interact. energy: 0.820 local terms energy: -119.150208 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -37.880 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -358.025798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.025798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.750521 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -102.583 Base-Backbone interact. energy: -0.604 local terms energy: -108.988010 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 3.725 (S_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: 193 Temperature: 0.900000 Total energy: -541.581132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.581132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.559040 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.663 local terms energy: -170.850399 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -46.218 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: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -519.294193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.294193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.990660 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -143.053 Base-Backbone interact. energy: -1.091 local terms energy: -156.801912 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -43.740 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: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -521.245737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.245737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.523618 (E_RNA) where: Base-Base interactions energy: -369.654 where: short stacking energy: -148.798 Base-Backbone interact. energy: -1.134 local terms energy: -158.735588 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -527.365289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.365289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.557978 (E_RNA) where: Base-Base interactions energy: -364.619 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.732 local terms energy: -167.207260 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -479.058707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.058707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.054131 (E_RNA) where: Base-Base interactions energy: -346.919 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.207 local terms energy: -136.928161 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -32.732 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: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -443.688105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.688105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.538728 (E_RNA) where: Base-Base interactions energy: -316.797 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.151 local terms energy: -133.591000 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.497 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -454.159168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.159168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.448296 (E_RNA) where: Base-Base interactions energy: -317.927 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.679 local terms energy: -139.842933 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -37.844 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: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -386.823614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.823614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.345644 (E_RNA) where: Base-Base interactions energy: -276.903 where: short stacking energy: -121.547 Base-Backbone interact. energy: -0.257 local terms energy: -112.185271 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -425.696874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.696874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.075752 (E_RNA) where: Base-Base interactions energy: -299.792 where: short stacking energy: -126.513 Base-Backbone interact. energy: -0.989 local terms energy: -133.294522 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 8.379 (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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -365.737200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.737200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.057929 (E_RNA) where: Base-Base interactions energy: -249.191 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.269 local terms energy: -118.597534 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -550.331640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965387 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.144 local terms energy: -175.068883 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -46.173 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -538.846331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.846331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.276900 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.104 local terms energy: -163.169517 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -44.376 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -497.855872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.855872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.911529 (E_RNA) where: Base-Base interactions energy: -353.737 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.812 local terms energy: -148.362604 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 5.056 (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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -505.600031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.600031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.348392 (E_RNA) where: Base-Base interactions energy: -356.600 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.076 local terms energy: -154.672905 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -40.168 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -470.944462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.944462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.237871 (E_RNA) where: Base-Base interactions energy: -324.009 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.415 local terms energy: -153.813780 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -45.775 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -456.825647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.825647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.653419 (E_RNA) where: Base-Base interactions energy: -329.233 where: short stacking energy: -141.639 Base-Backbone interact. energy: 0.803 local terms energy: -135.223718 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -38.058 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: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -464.870513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.870513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.595171 (E_RNA) where: Base-Base interactions energy: -328.754 where: short stacking energy: -144.090 Base-Backbone interact. energy: -1.003 local terms energy: -141.837388 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -388.391258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.391258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104266 (E_RNA) where: Base-Base interactions energy: -272.281 where: short stacking energy: -116.184 Base-Backbone interact. energy: -0.000 local terms energy: -118.823025 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -24.779 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -404.354065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.354065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.276208 (E_RNA) where: Base-Base interactions energy: -266.620 where: short stacking energy: -109.276 Base-Backbone interact. energy: -0.549 local terms energy: -140.107225 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -33.785 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -355.416502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.416502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.318018 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -102.109 Base-Backbone interact. energy: -0.403 local terms energy: -90.754109 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -24.064 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -549.026745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.026745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901602 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -158.452 Base-Backbone interact. energy: -1.107 local terms energy: -166.320351 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.839 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -545.699196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.699196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.626093 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.390 local terms energy: -153.897792 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: 4.927 (S_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: 195 Temperature: 1.000000 Total energy: -504.346179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.346179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.183795 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.028 local terms energy: -153.430990 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -44.720 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: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -492.836993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.836993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.884385 (E_RNA) where: Base-Base interactions energy: -346.080 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.444 local terms energy: -152.360994 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -45.984 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -488.227273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.227273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.992166 (E_RNA) where: Base-Base interactions energy: -348.264 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.036 local terms energy: -143.691750 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -470.832375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.832375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.217175 (E_RNA) where: Base-Base interactions energy: -327.955 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.076 local terms energy: -149.186369 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.318 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -446.520762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.520762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.860502 (E_RNA) where: Base-Base interactions energy: -313.416 where: short stacking energy: -139.972 Base-Backbone interact. energy: -0.160 local terms energy: -139.284241 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -34.465 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: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -402.443622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.443622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.088619 (E_RNA) where: Base-Base interactions energy: -273.188 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.140 local terms energy: -130.760464 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 1.645 (S_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: 195 Temperature: 1.300000 Total energy: -357.321593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.321593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.798820 (E_RNA) where: Base-Base interactions energy: -257.549 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.823 local terms energy: -102.426767 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 3.477 (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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -365.430904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.430904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.188730 (E_RNA) where: Base-Base interactions energy: -248.898 where: short stacking energy: -106.124 Base-Backbone interact. energy: -0.496 local terms energy: -123.795031 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -27.926 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -541.566946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.566946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.599643 (E_RNA) where: Base-Base interactions energy: -388.250 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.434 local terms energy: -158.916570 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -49.632 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -541.373966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.373966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.869585 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.463 local terms energy: -163.655817 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.151 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -506.103128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317818 (E_RNA) where: Base-Base interactions energy: -358.152 where: short stacking energy: -141.806 Base-Backbone interact. energy: 0.018 local terms energy: -152.183753 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -42.509 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -507.655695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.655695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.247572 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -157.982 Base-Backbone interact. energy: 0.281 local terms energy: -149.408302 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -494.334022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.836952 (E_RNA) where: Base-Base interactions energy: -358.418 where: short stacking energy: -157.204 Base-Backbone interact. energy: 0.133 local terms energy: -140.552129 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 4.503 (S_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: -446.139127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.139127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.559791 (E_RNA) where: Base-Base interactions energy: -309.514 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.526 local terms energy: -140.519958 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -36.933 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -447.702647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.702647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.663994 (E_RNA) where: Base-Base interactions energy: -314.946 where: short stacking energy: -133.386 Base-Backbone interact. energy: -0.297 local terms energy: -141.421219 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 8.961 (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: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -404.042172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.042172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.226327 (E_RNA) where: Base-Base interactions energy: -296.825 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.512 local terms energy: -113.889339 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -371.888075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.888075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.803728 (E_RNA) where: Base-Base interactions energy: -249.860 where: short stacking energy: -109.052 Base-Backbone interact. energy: -0.790 local terms energy: -123.153432 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -351.910432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.910432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.109473 (E_RNA) where: Base-Base interactions energy: -247.965 where: short stacking energy: -98.948 Base-Backbone interact. energy: -0.084 local terms energy: -105.060464 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -536.556846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.556846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945538 (E_RNA) where: Base-Base interactions energy: -385.134 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.332 local terms energy: -159.479754 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -42.208 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: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -532.841572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.841572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.489963 (E_RNA) where: Base-Base interactions energy: -381.154 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.948 local terms energy: -156.387189 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 5.648 (S_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: 197 Temperature: 1.000000 Total energy: -519.659622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.308884 (E_RNA) where: Base-Base interactions energy: -371.541 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.707 local terms energy: -152.061353 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 4.649 (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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -489.219287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.059130 (E_RNA) where: Base-Base interactions energy: -340.023 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.525 local terms energy: -154.511509 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 5.840 (S_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: 197 Temperature: 1.100000 Total energy: -493.762050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.762050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385743 (E_RNA) where: Base-Base interactions energy: -357.183 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.328 local terms energy: -142.874793 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -34.975 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -450.650878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.650878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499080 (E_RNA) where: Base-Base interactions energy: -319.437 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.382 local terms energy: -136.679908 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 5.848 (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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -446.320156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.320156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.961976 (E_RNA) where: Base-Base interactions energy: -320.759 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.509 local terms energy: -129.693467 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 4.642 (S_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: 197 Temperature: 1.250000 Total energy: -417.882614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.882614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.389350 (E_RNA) where: Base-Base interactions energy: -293.584 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.365 local terms energy: -131.440376 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -31.623 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -383.479560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.479560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.660134 (E_RNA) where: Base-Base interactions energy: -276.532 where: short stacking energy: -108.171 Base-Backbone interact. energy: 0.585 local terms energy: -108.712813 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -363.648630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.648630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.569601 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -101.656 Base-Backbone interact. energy: 3.439 local terms energy: -106.726117 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -24.944 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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -536.502675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.051498 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.007 local terms energy: -160.844349 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -518.493106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.493106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.329636 (E_RNA) where: Base-Base interactions energy: -371.902 where: short stacking energy: -151.079 Base-Backbone interact. energy: -1.049 local terms energy: -153.379034 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 7.837 (S_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: 198 Temperature: 1.000000 Total energy: -520.813563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.813563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.408813 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.312 local terms energy: -159.494483 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 4.595 (S_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: -494.267137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.267137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.215192 (E_RNA) where: Base-Base interactions energy: -363.284 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.331 local terms energy: -135.599959 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -39.149 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -483.217184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.217184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.062218 (E_RNA) where: Base-Base interactions energy: -333.227 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.635 local terms energy: -156.200169 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 6.845 (S_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: 198 Temperature: 1.150000 Total energy: -460.492480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.492480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.659967 (E_RNA) where: Base-Base interactions energy: -328.930 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.138 local terms energy: -137.592103 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -38.449 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -453.159966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.159966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.391653 (E_RNA) where: Base-Base interactions energy: -320.499 where: short stacking energy: -138.054 Base-Backbone interact. energy: 0.082 local terms energy: -137.975160 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -438.377845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.377845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.552622 (E_RNA) where: Base-Base interactions energy: -307.758 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.887 local terms energy: -137.907681 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -378.657356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.657356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.671646 (E_RNA) where: Base-Base interactions energy: -266.602 where: short stacking energy: -99.246 Base-Backbone interact. energy: -0.757 local terms energy: -112.312767 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 1.014 (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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -364.832766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.832766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.927371 (E_RNA) where: Base-Base interactions energy: -239.488 where: short stacking energy: -95.173 Base-Backbone interact. energy: -1.254 local terms energy: -127.184974 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -546.464659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328283 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -164.386 Base-Backbone interact. energy: -1.132 local terms energy: -164.769286 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -44.327 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: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -523.079166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.983789 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.691 local terms energy: -163.898477 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.623 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -517.944848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.944848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.267651 (E_RNA) where: Base-Base interactions energy: -368.417 where: short stacking energy: -152.456 Base-Backbone interact. energy: -1.149 local terms energy: -155.701454 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -479.346120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.346120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.668462 (E_RNA) where: Base-Base interactions energy: -333.810 where: short stacking energy: -134.103 Base-Backbone interact. energy: -1.178 local terms energy: -152.680117 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -478.140193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.140193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.932534 (E_RNA) where: Base-Base interactions energy: -327.829 where: short stacking energy: -137.227 Base-Backbone interact. energy: -1.052 local terms energy: -158.051938 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 8.792 (S_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: -460.929528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.929528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600963 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.366 local terms energy: -148.006779 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -39.822 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: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -457.086764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.086764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.616759 (E_RNA) where: Base-Base interactions energy: -327.910 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.730 local terms energy: -135.977006 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -35.233 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -419.356835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.356835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.102809 (E_RNA) where: Base-Base interactions energy: -286.832 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.661 local terms energy: -134.609919 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -33.131 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -429.587912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.587912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.098270 (E_RNA) where: Base-Base interactions energy: -299.009 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.077 local terms energy: -139.012221 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 8.510 (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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -357.681515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.681515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.463585 (E_RNA) where: Base-Base interactions energy: -252.285 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.894 local terms energy: -107.284390 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -26.477 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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -539.830881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.830881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.061688 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -158.376 Base-Backbone interact. energy: -1.055 local terms energy: -158.286958 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -533.369921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.369921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.230489 (E_RNA) where: Base-Base interactions energy: -383.260 where: short stacking energy: -159.951 Base-Backbone interact. energy: 0.869 local terms energy: -156.839630 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -43.364 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -518.290481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.290481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924788 (E_RNA) where: Base-Base interactions energy: -365.441 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.655 local terms energy: -155.828310 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -45.260 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -479.643011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.643011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.888400 (E_RNA) where: Base-Base interactions energy: -338.413 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.639 local terms energy: -145.836252 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -43.523 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -474.753669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.753669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.999869 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.138 local terms energy: -149.347643 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.950 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: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -458.054851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.054851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.519765 (E_RNA) where: Base-Base interactions energy: -328.188 where: short stacking energy: -134.971 Base-Backbone interact. energy: -0.076 local terms energy: -137.255793 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -35.292 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -471.907179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.907179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.569974 (E_RNA) where: Base-Base interactions energy: -332.227 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.049 local terms energy: -145.293357 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -43.624 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -431.655640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.655640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.317002 (E_RNA) where: Base-Base interactions energy: -289.851 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.270 local terms energy: -148.196452 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -453.279811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.279811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.604878 (E_RNA) where: Base-Base interactions energy: -330.250 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.615 local terms energy: -127.739381 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -35.484 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -401.340893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.340893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.325861 (E_RNA) where: Base-Base interactions energy: -273.106 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.910 local terms energy: -129.309577 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -25.057 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: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -540.818145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.818145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.821484 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -155.861 Base-Backbone interact. energy: -1.093 local terms energy: -165.265409 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.396 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: 201 Temperature: 0.950000 Total energy: -528.521526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.521526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.067434 (E_RNA) where: Base-Base interactions energy: -376.262 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.848 local terms energy: -154.957480 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 3.546 (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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -531.234801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.234801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.772680 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.794 local terms energy: -154.326218 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -46.455 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: 201 Temperature: 1.050000 Total energy: -490.294211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.294211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.956065 (E_RNA) where: Base-Base interactions energy: -349.294 where: short stacking energy: -149.297 Base-Backbone interact. energy: 1.667 local terms energy: -148.329472 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 5.662 (S_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: 201 Temperature: 1.100000 Total energy: -479.255108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.255108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.246461 (E_RNA) where: Base-Base interactions energy: -326.913 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.943 local terms energy: -156.390669 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -42.259 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -475.124826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.124826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.904437 (E_RNA) where: Base-Base interactions energy: -327.470 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.975 local terms energy: -151.459131 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -442.433536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.433536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.458162 (E_RNA) where: Base-Base interactions energy: -304.958 where: short stacking energy: -126.324 Base-Backbone interact. energy: -1.056 local terms energy: -143.445100 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -35.427 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -450.671146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.671146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.209034 (E_RNA) where: Base-Base interactions energy: -320.575 where: short stacking energy: -133.427 Base-Backbone interact. energy: -0.891 local terms energy: -134.743598 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -34.279 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -426.070707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.070707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.766399 (E_RNA) where: Base-Base interactions energy: -297.145 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.102 local terms energy: -134.519039 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -35.263 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: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -404.389791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.389791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.774094 (E_RNA) where: Base-Base interactions energy: -287.719 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.661 local terms energy: -118.394259 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -33.469 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: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -550.612678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803632 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -162.163 Base-Backbone interact. energy: 0.201 local terms energy: -159.303022 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -44.178 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -540.401777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.401777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.138736 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.227 local terms energy: -164.168400 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -45.929 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: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -493.034381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.034381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.647185 (E_RNA) where: Base-Base interactions energy: -333.958 where: short stacking energy: -149.057 Base-Backbone interact. energy: 0.336 local terms energy: -165.024939 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -505.755373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.755373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.764617 (E_RNA) where: Base-Base interactions energy: -349.201 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.717 local terms energy: -159.847033 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -477.124385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.124385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.622280 (E_RNA) where: Base-Base interactions energy: -333.478 where: short stacking energy: -146.326 Base-Backbone interact. energy: -1.167 local terms energy: -147.977133 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.588 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -473.768461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.768461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.126457 (E_RNA) where: Base-Base interactions energy: -336.563 where: short stacking energy: -145.509 Base-Backbone interact. energy: -1.124 local terms energy: -144.439302 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 8.358 (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: 202 Temperature: 1.200000 Total energy: -441.653198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.653198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.726197 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -139.045 Base-Backbone interact. energy: -0.300 local terms energy: -130.414175 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -31.234 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: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -447.942654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.942654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.605546 (E_RNA) where: Base-Base interactions energy: -312.836 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.401 local terms energy: -136.369038 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 1.663 (S_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: 202 Temperature: 1.300000 Total energy: -428.052135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.052135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.090948 (E_RNA) where: Base-Base interactions energy: -292.362 where: short stacking energy: -115.868 Base-Backbone interact. energy: -0.131 local terms energy: -137.598021 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -35.317 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: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -404.312210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.312210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.893901 (E_RNA) where: Base-Base interactions energy: -295.893 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.602 local terms energy: -115.399335 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -541.488051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.488051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.689415 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.295 local terms energy: -167.476585 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.200 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -537.382506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.329119 (E_RNA) where: Base-Base interactions energy: -382.433 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.346 local terms energy: -160.550025 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 5.947 (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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -481.001685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.520947 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -148.916 Base-Backbone interact. energy: -1.172 local terms energy: -154.456256 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.273 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -511.458727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.458727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.131706 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -143.529 Base-Backbone interact. energy: 0.093 local terms energy: -148.947460 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 4.673 (S_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: 203 Temperature: 1.100000 Total energy: -484.533776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.533776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.278266 (E_RNA) where: Base-Base interactions energy: -338.288 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.294 local terms energy: -152.696301 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -465.698576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.698576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.628474 (E_RNA) where: Base-Base interactions energy: -335.525 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.025 local terms energy: -136.078640 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -47.463 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -444.385395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.385395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.961202 (E_RNA) where: Base-Base interactions energy: -319.530 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.330 local terms energy: -131.101527 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -39.420 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -405.276956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.276956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.276684 (E_RNA) where: Base-Base interactions energy: -287.805 where: short stacking energy: -111.107 Base-Backbone interact. energy: -0.711 local terms energy: -121.760557 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -34.897 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -421.088091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.088091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.081728 (E_RNA) where: Base-Base interactions energy: -297.614 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.223 local terms energy: -127.244929 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 3.994 (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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -419.815936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.815936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.799984 (E_RNA) where: Base-Base interactions energy: -298.671 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.837 local terms energy: -125.292708 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -545.825974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.825974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.222726 (E_RNA) where: Base-Base interactions energy: -371.767 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.214 local terms energy: -180.241259 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.994 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -523.350583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.350583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216148 (E_RNA) where: Base-Base interactions energy: -371.055 where: short stacking energy: -152.994 Base-Backbone interact. energy: 0.688 local terms energy: -158.849685 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.398 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -519.379011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.379011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.249417 (E_RNA) where: Base-Base interactions energy: -360.990 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.006 local terms energy: -163.253358 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.060 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -468.450132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.450132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.062100 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -153.702 Base-Backbone interact. energy: 0.151 local terms energy: -135.419021 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -39.499 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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -475.751358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.751358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.475708 (E_RNA) where: Base-Base interactions energy: -342.101 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.142 local terms energy: -137.232315 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -41.587 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -478.853943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.853943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.457472 (E_RNA) where: Base-Base interactions energy: -357.162 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.905 local terms energy: -128.390799 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 7.604 (S_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: 204 Temperature: 1.200000 Total energy: -429.683472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.683472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.855506 (E_RNA) where: Base-Base interactions energy: -317.509 where: short stacking energy: -127.935 Base-Backbone interact. energy: -0.312 local terms energy: -121.034840 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -410.021724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.021724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.920723 (E_RNA) where: Base-Base interactions energy: -288.748 where: short stacking energy: -114.192 Base-Backbone interact. energy: -0.082 local terms energy: -123.090602 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 1.899 (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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -425.693907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.693907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.459425 (E_RNA) where: Base-Base interactions energy: -294.821 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.904 local terms energy: -137.734117 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -39.938 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -379.350277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.350277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.038452 (E_RNA) where: Base-Base interactions energy: -274.211 where: short stacking energy: -110.133 Base-Backbone interact. energy: -0.095 local terms energy: -107.733342 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 2.688 (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: 205 Temperature: 0.900000 Total energy: -522.452160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.452160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.216463 (E_RNA) where: Base-Base interactions energy: -366.710 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.840 local terms energy: -162.667066 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 7.764 (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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -538.218281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.218281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475302 (E_RNA) where: Base-Base interactions energy: -371.493 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.582 local terms energy: -170.400414 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.177 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: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -524.054646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.993313 (E_RNA) where: Base-Base interactions energy: -372.021 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.328 local terms energy: -156.644340 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -40.177 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -519.409150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.409150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.166543 (E_RNA) where: Base-Base interactions energy: -364.362 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.259 local terms energy: -161.546344 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.722 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -473.189143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.189143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.685595 (E_RNA) where: Base-Base interactions energy: -337.566 where: short stacking energy: -134.635 Base-Backbone interact. energy: -0.256 local terms energy: -141.863743 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -33.958 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -468.777522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.777522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.459778 (E_RNA) where: Base-Base interactions energy: -335.955 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.218 local terms energy: -137.287200 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.374 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -427.996384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.996384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.495565 (E_RNA) where: Base-Base interactions energy: -304.513 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.175 local terms energy: -130.807080 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 7.499 (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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -414.838946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.838946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.438890 (E_RNA) where: Base-Base interactions energy: -306.126 where: short stacking energy: -133.631 Base-Backbone interact. energy: -1.884 local terms energy: -109.428767 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -398.864751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.864751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.859159 (E_RNA) where: Base-Base interactions energy: -289.033 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.255 local terms energy: -112.570953 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -407.597930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.597930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.283673 (E_RNA) where: Base-Base interactions energy: -295.274 where: short stacking energy: -128.407 Base-Backbone interact. energy: -0.401 local terms energy: -120.608989 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -533.438906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.438906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.789796 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.668 local terms energy: -151.423167 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -46.381 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -509.367337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.367337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.831644 (E_RNA) where: Base-Base interactions energy: -354.021 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.755 local terms energy: -161.055311 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -501.646353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.646353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.634580 (E_RNA) where: Base-Base interactions energy: -351.143 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.025 local terms energy: -157.466497 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 6.988 (S_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: 206 Temperature: 1.050000 Total energy: -521.614338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.614338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.695130 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.764 local terms energy: -152.617961 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -490.292191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.292191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.948872 (E_RNA) where: Base-Base interactions energy: -357.530 where: short stacking energy: -143.066 Base-Backbone interact. energy: 0.009 local terms energy: -137.428132 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 4.657 (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: 206 Temperature: 1.150000 Total energy: -464.723748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.723748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.139407 (E_RNA) where: Base-Base interactions energy: -327.919 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.492 local terms energy: -144.728309 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -457.815143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.815143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259138 (E_RNA) where: Base-Base interactions energy: -317.767 where: short stacking energy: -127.590 Base-Backbone interact. energy: -0.296 local terms energy: -143.196201 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 3.444 (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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -443.085869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.085869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.510780 (E_RNA) where: Base-Base interactions energy: -312.528 where: short stacking energy: -124.444 Base-Backbone interact. energy: 0.002 local terms energy: -136.984713 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -29.810 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -438.944263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.944263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.474568 (E_RNA) where: Base-Base interactions energy: -315.670 where: short stacking energy: -127.271 Base-Backbone interact. energy: -0.275 local terms energy: -127.529461 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -32.291 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -372.305176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.305176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.100211 (E_RNA) where: Base-Base interactions energy: -260.853 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.347 local terms energy: -114.900882 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 3.795 (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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -540.096383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.096383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.776966 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.178 local terms energy: -160.367417 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -48.962 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: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -525.182855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.182855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.619585 (E_RNA) where: Base-Base interactions energy: -370.865 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.248 local terms energy: -158.507138 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -41.750 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -520.651427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.197008 (E_RNA) where: Base-Base interactions energy: -366.427 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.109 local terms energy: -159.661145 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -47.752 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: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -518.232005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.085939 (E_RNA) where: Base-Base interactions energy: -359.263 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.392 local terms energy: -165.430609 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -47.263 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -504.732891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.732891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.081684 (E_RNA) where: Base-Base interactions energy: -359.290 where: short stacking energy: -137.060 Base-Backbone interact. energy: -2.319 local terms energy: -147.472712 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -48.247 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: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -458.805687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.805687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.930087 (E_RNA) where: Base-Base interactions energy: -322.468 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.104 local terms energy: -145.357790 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -448.161567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.161567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.195551 (E_RNA) where: Base-Base interactions energy: -314.218 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.644 local terms energy: -137.333309 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -35.070 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -436.346498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.346498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.376187 (E_RNA) where: Base-Base interactions energy: -314.423 where: short stacking energy: -133.031 Base-Backbone interact. energy: -0.650 local terms energy: -128.302900 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -43.998 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -396.350651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.350651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.108526 (E_RNA) where: Base-Base interactions energy: -280.591 where: short stacking energy: -117.728 Base-Backbone interact. energy: -0.011 local terms energy: -117.506172 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 1.758 (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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -382.539368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.539368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.301607 (E_RNA) where: Base-Base interactions energy: -256.876 where: short stacking energy: -101.897 Base-Backbone interact. energy: -2.188 local terms energy: -126.238104 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 2.762 (S_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: 208 Temperature: 0.900000 Total energy: -545.025707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.025707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008121 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.851 local terms energy: -163.415394 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 5.982 (S_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: 208 Temperature: 0.950000 Total energy: -521.562113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.562113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.160308 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.024 local terms energy: -153.079477 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -44.964 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: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -515.304836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.304836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.471662 (E_RNA) where: Base-Base interactions energy: -348.336 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.755 local terms energy: -170.380322 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -494.366298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.366298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.447092 (E_RNA) where: Base-Base interactions energy: -345.641 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.222 local terms energy: -155.584209 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -490.281142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.937482 (E_RNA) where: Base-Base interactions energy: -359.064 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.206 local terms energy: -137.667605 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -37.580 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -472.960896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.960896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.734609 (E_RNA) where: Base-Base interactions energy: -339.219 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.371 local terms energy: -139.144672 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -45.162 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -436.521055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.521055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.299971 (E_RNA) where: Base-Base interactions energy: -299.095 where: short stacking energy: -128.470 Base-Backbone interact. energy: -0.318 local terms energy: -140.887628 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 3.779 (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: 208 Temperature: 1.250000 Total energy: -436.046582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.046582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.202979 (E_RNA) where: Base-Base interactions energy: -304.012 where: short stacking energy: -131.432 Base-Backbone interact. energy: 0.016 local terms energy: -138.207046 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 6.156 (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: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -369.340613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.340613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.154954 (E_RNA) where: Base-Base interactions energy: -250.075 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.116 local terms energy: -122.964484 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -25.823 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -398.000512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.000512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.366796 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -118.456 Base-Backbone interact. energy: -1.203 local terms energy: -111.083099 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -25.983 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: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -546.803311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.803311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.895615 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.781 local terms energy: -162.771762 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -46.149 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: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -526.616692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.616692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.617932 (E_RNA) where: Base-Base interactions energy: -373.908 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.107 local terms energy: -155.603124 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -515.940128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.940128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.360064 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -168.100 Base-Backbone interact. energy: 3.257 local terms energy: -160.544393 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -44.309 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -516.433139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.855402 (E_RNA) where: Base-Base interactions energy: -370.093 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.363 local terms energy: -150.400226 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -491.194721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.194721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.416006 (E_RNA) where: Base-Base interactions energy: -349.078 where: short stacking energy: -142.126 Base-Backbone interact. energy: -1.359 local terms energy: -143.978997 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -462.644255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.644255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.767594 (E_RNA) where: Base-Base interactions energy: -319.778 where: short stacking energy: -135.883 Base-Backbone interact. energy: -1.229 local terms energy: -146.761475 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -444.452411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.452411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.212611 (E_RNA) where: Base-Base interactions energy: -317.316 where: short stacking energy: -134.691 Base-Backbone interact. energy: -1.150 local terms energy: -129.747001 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -445.963606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.963606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.293015 (E_RNA) where: Base-Base interactions energy: -319.125 where: short stacking energy: -138.661 Base-Backbone interact. energy: -0.190 local terms energy: -132.977913 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -35.690 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -380.219713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.219713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.219643 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.257 local terms energy: -120.457068 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -27.473 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -432.621079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.621079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.289207 (E_RNA) where: Base-Base interactions energy: -299.601 where: short stacking energy: -128.901 Base-Backbone interact. energy: -0.247 local terms energy: -139.440884 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 6.668 (S_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: 210 Temperature: 0.900000 Total energy: -538.442112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.557237 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.065 local terms energy: -159.625239 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 6.115 (S_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: 210 Temperature: 0.950000 Total energy: -520.181464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.181464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.230798 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.649 local terms energy: -151.913543 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -44.439 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -527.032763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.032763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.394205 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.816 local terms energy: -165.311344 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -50.960 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -519.064921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.064921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.470007 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.051 local terms energy: -145.156787 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -45.658 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -473.091670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.091670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.653760 (E_RNA) where: Base-Base interactions energy: -330.281 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.278 local terms energy: -146.094947 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -446.577406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.577406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.455245 (E_RNA) where: Base-Base interactions energy: -316.924 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.699 local terms energy: -135.831464 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -38.601 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: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -447.587880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.587880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.242948 (E_RNA) where: Base-Base interactions energy: -318.088 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.503 local terms energy: -135.650992 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 6.655 (S_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: 210 Temperature: 1.250000 Total energy: -438.625929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.625929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.950060 (E_RNA) where: Base-Base interactions energy: -310.673 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.216 local terms energy: -132.060785 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 4.324 (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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -419.041430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.041430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.414956 (E_RNA) where: Base-Base interactions energy: -301.005 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.367 local terms energy: -124.042861 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -33.638 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -365.470050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.470050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.357154 (E_RNA) where: Base-Base interactions energy: -245.573 where: short stacking energy: -106.693 Base-Backbone interact. energy: -1.898 local terms energy: -120.885987 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -19.489 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -541.842737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.842737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.596718 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.253 local terms energy: -168.270425 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.600 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -527.331425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.263348 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.393 local terms energy: -160.759770 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -47.754 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -519.083192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966066 (E_RNA) where: Base-Base interactions energy: -372.385 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.155 local terms energy: -150.425547 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -42.990 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: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -509.919982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.919982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.655775 (E_RNA) where: Base-Base interactions energy: -351.768 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.083 local terms energy: -164.804980 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -46.738 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -505.475758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.475758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.474949 (E_RNA) where: Base-Base interactions energy: -362.861 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.110 local terms energy: -150.503968 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 7.999 (S_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: 211 Temperature: 1.150000 Total energy: -467.487387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.487387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.996534 (E_RNA) where: Base-Base interactions energy: -317.736 where: short stacking energy: -150.358 Base-Backbone interact. energy: -1.954 local terms energy: -154.306099 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -46.252 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -447.480706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.480706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.872107 (E_RNA) where: Base-Base interactions energy: -322.227 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.776 local terms energy: -132.868815 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -33.849 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: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -432.094678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.094678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.708217 (E_RNA) where: Base-Base interactions energy: -301.183 where: short stacking energy: -128.610 Base-Backbone interact. energy: 0.715 local terms energy: -139.239688 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 7.614 (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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -427.599334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.599334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.477698 (E_RNA) where: Base-Base interactions energy: -294.248 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.936 local terms energy: -138.293876 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -39.338 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -345.780468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.780468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.042657 (E_RNA) where: Base-Base interactions energy: -239.257 where: short stacking energy: -98.246 Base-Backbone interact. energy: -1.065 local terms energy: -107.720655 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -20.736 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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -526.800204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.320403 (E_RNA) where: Base-Base interactions energy: -366.971 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.044 local terms energy: -167.305167 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 7.520 (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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -535.357302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.357302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692142 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.126 local terms energy: -167.570914 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -514.611576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.611576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.412818 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.355 local terms energy: -153.548417 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -44.739 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: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -508.264003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.264003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.915253 (E_RNA) where: Base-Base interactions energy: -366.611 where: short stacking energy: -156.397 Base-Backbone interact. energy: -1.039 local terms energy: -148.265967 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 7.651 (S_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: 212 Temperature: 1.100000 Total energy: -468.481538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.481538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.689457 (E_RNA) where: Base-Base interactions energy: -326.969 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.500 local terms energy: -148.219867 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -38.718 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -451.705063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.705063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.172858 (E_RNA) where: Base-Base interactions energy: -325.897 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.305 local terms energy: -131.970192 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -42.215 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -449.761499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.761499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.449114 (E_RNA) where: Base-Base interactions energy: -319.431 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.110 local terms energy: -136.908021 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -41.645 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -424.852245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.852245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.953596 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -129.095 Base-Backbone interact. energy: -0.661 local terms energy: -121.263909 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -34.504 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -388.210450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.210450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.888266 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.186 local terms energy: -120.569271 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -27.459 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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -440.681198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.681198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.952625 (E_RNA) where: Base-Base interactions energy: -321.126 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.265 local terms energy: -127.561141 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -520.609184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.609184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.604052 (E_RNA) where: Base-Base interactions energy: -363.297 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.146 local terms energy: -162.161194 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -45.807 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -521.967503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.905551 (E_RNA) where: Base-Base interactions energy: -366.413 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.117 local terms energy: -160.375659 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -47.245 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -510.339097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.109996 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -161.481 Base-Backbone interact. energy: -0.282 local terms energy: -151.710795 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -43.321 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -506.142962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.142962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.626572 (E_RNA) where: Base-Base interactions energy: -363.231 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.044 local terms energy: -149.350830 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -489.649904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.649904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931700 (E_RNA) where: Base-Base interactions energy: -346.081 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.524 local terms energy: -148.325997 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -456.854267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.854267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.433021 (E_RNA) where: Base-Base interactions energy: -319.686 where: short stacking energy: -135.349 Base-Backbone interact. energy: 0.188 local terms energy: -141.935493 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -472.459876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.459876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.477150 (E_RNA) where: Base-Base interactions energy: -342.313 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.028 local terms energy: -134.135774 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -423.567647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.567647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.400201 (E_RNA) where: Base-Base interactions energy: -317.753 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.053 local terms energy: -113.594399 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 7.833 (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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -383.291051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.291051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.658824 (E_RNA) where: Base-Base interactions energy: -270.155 where: short stacking energy: -117.581 Base-Backbone interact. energy: 2.589 local terms energy: -121.092855 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -25.949 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -416.778688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.778688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.499499 (E_RNA) where: Base-Base interactions energy: -299.190 where: short stacking energy: -120.611 Base-Backbone interact. energy: 0.828 local terms energy: -126.137730 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -26.604 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -543.796984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.538469 (E_RNA) where: Base-Base interactions energy: -383.842 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.033 local terms energy: -165.663199 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.441 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -520.343221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.343221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.703183 (E_RNA) where: Base-Base interactions energy: -371.225 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.170 local terms energy: -153.308489 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -45.072 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: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -503.660361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.660361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.604452 (E_RNA) where: Base-Base interactions energy: -347.611 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.168 local terms energy: -158.825938 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -44.483 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -510.680484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.680484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.555096 (E_RNA) where: Base-Base interactions energy: -363.133 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.331 local terms energy: -154.090794 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -39.722 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: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -483.404687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.404687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561569 (E_RNA) where: Base-Base interactions energy: -337.541 where: short stacking energy: -128.711 Base-Backbone interact. energy: -1.582 local terms energy: -146.438956 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 2.157 (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: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -472.209330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.209330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.468158 (E_RNA) where: Base-Base interactions energy: -332.726 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.544 local terms energy: -144.198231 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -435.386016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.386016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.280776 (E_RNA) where: Base-Base interactions energy: -323.077 where: short stacking energy: -129.481 Base-Backbone interact. energy: -1.272 local terms energy: -117.932241 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 6.895 (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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -449.018186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.123076 (E_RNA) where: Base-Base interactions energy: -329.294 where: short stacking energy: -133.358 Base-Backbone interact. energy: 1.041 local terms energy: -125.870161 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 5.105 (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: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -381.569756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.569756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.167622 (E_RNA) where: Base-Base interactions energy: -260.950 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.405 local terms energy: -120.812601 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -384.271528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.271528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.711588 (E_RNA) where: Base-Base interactions energy: -263.411 where: short stacking energy: -108.905 Base-Backbone interact. energy: 1.386 local terms energy: -126.686877 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -544.450961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.450961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.287026 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.681 local terms energy: -161.356738 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -45.418 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -538.201958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.201958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.411515 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.931 local terms energy: -161.243919 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -45.762 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: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -506.616880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.616880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041700 (E_RNA) where: Base-Base interactions energy: -350.967 where: short stacking energy: -146.823 Base-Backbone interact. energy: -0.993 local terms energy: -160.081656 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -45.461 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -500.318633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.318633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.317370 (E_RNA) where: Base-Base interactions energy: -362.408 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.206 local terms energy: -139.702841 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -40.911 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -479.006553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.006553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.993814 (E_RNA) where: Base-Base interactions energy: -341.998 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.155 local terms energy: -141.840366 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -39.895 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -436.454367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.454367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.754150 (E_RNA) where: Base-Base interactions energy: -302.007 where: short stacking energy: -124.696 Base-Backbone interact. energy: -1.158 local terms energy: -137.588456 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -30.826 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -450.305732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.305732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.178144 (E_RNA) where: Base-Base interactions energy: -314.270 where: short stacking energy: -145.574 Base-Backbone interact. energy: 0.480 local terms energy: -141.387538 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 4.872 (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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -440.892875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.892875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.521467 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -129.252 Base-Backbone interact. energy: -1.571 local terms energy: -123.033078 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -34.089 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: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -391.291906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.291906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856599 (E_RNA) where: Base-Base interactions energy: -266.926 where: short stacking energy: -119.012 Base-Backbone interact. energy: -1.447 local terms energy: -125.483512 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -23.201 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: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -349.853277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.853277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.101702 (E_RNA) where: Base-Base interactions energy: -234.455 where: short stacking energy: -98.951 Base-Backbone interact. energy: -0.120 local terms energy: -124.527423 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -22.143 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -539.927495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.927495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.933582 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.299 local terms energy: -162.744489 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -43.290 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: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -525.752938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.752938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.987533 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.207 local terms energy: -163.521337 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 4.235 (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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -497.051522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.621297 (E_RNA) where: Base-Base interactions energy: -340.395 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.325 local terms energy: -158.901379 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 2.570 (S_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: -496.629473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.629473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.787933 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.248 local terms energy: -152.595023 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -46.792 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -475.853643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.853643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.636815 (E_RNA) where: Base-Base interactions energy: -345.334 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.652 local terms energy: -136.650808 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.093 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -433.477735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.477735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.112360 (E_RNA) where: Base-Base interactions energy: -321.238 where: short stacking energy: -132.562 Base-Backbone interact. energy: -0.446 local terms energy: -119.428332 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -25.308 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -463.160228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.160228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.733156 (E_RNA) where: Base-Base interactions energy: -324.205 where: short stacking energy: -139.687 Base-Backbone interact. energy: -1.293 local terms energy: -144.235008 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 6.573 (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: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -434.460548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.460548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.858758 (E_RNA) where: Base-Base interactions energy: -311.771 where: short stacking energy: -132.429 Base-Backbone interact. energy: 0.393 local terms energy: -125.480744 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -407.496964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.496964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.247339 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -106.725 Base-Backbone interact. energy: 1.541 local terms energy: -129.756404 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 1.750 (S_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: 216 Temperature: 1.350000 Total energy: -325.940057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.940057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.336181 (E_RNA) where: Base-Base interactions energy: -234.802 where: short stacking energy: -90.341 Base-Backbone interact. energy: 2.845 local terms energy: -99.379322 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -14.860 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -539.360551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.360551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701207 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.198 local terms energy: -159.213827 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -46.761 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -505.177328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.177328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916281 (E_RNA) where: Base-Base interactions energy: -350.627 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.624 local terms energy: -155.665944 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 1.739 (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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -510.693219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.693219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285777 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -140.689 Base-Backbone interact. energy: -2.176 local terms energy: -147.258045 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 3.593 (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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -494.784526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.784526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.301685 (E_RNA) where: Base-Base interactions energy: -344.473 where: short stacking energy: -154.897 Base-Backbone interact. energy: -1.527 local terms energy: -155.301358 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.183 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -468.031117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.031117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.434866 (E_RNA) where: Base-Base interactions energy: -329.207 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.106 local terms energy: -142.121948 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -33.194 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -476.550233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.550233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.559590 (E_RNA) where: Base-Base interactions energy: -329.360 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.135 local terms energy: -155.064907 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -46.857 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -438.431410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.431410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.437493 (E_RNA) where: Base-Base interactions energy: -316.104 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.274 local terms energy: -129.059360 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 7.006 (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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -444.051796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.051796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.770810 (E_RNA) where: Base-Base interactions energy: -308.035 where: short stacking energy: -140.351 Base-Backbone interact. energy: 0.112 local terms energy: -142.847685 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 6.719 (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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -406.900934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.900934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.600946 (E_RNA) where: Base-Base interactions energy: -282.481 where: short stacking energy: -128.878 Base-Backbone interact. energy: 0.283 local terms energy: -127.403539 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 2.700 (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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -361.044547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.044547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.370984 (E_RNA) where: Base-Base interactions energy: -255.282 where: short stacking energy: -107.807 Base-Backbone interact. energy: 0.480 local terms energy: -107.569603 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -20.857 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -550.339527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270445 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.075 local terms energy: -161.466841 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -502.320306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.850189 (E_RNA) where: Base-Base interactions energy: -337.976 where: short stacking energy: -149.967 Base-Backbone interact. energy: -2.134 local terms energy: -163.740243 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -524.298659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.298659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.213146 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.979 local terms energy: -157.198372 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -46.300 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -484.832531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.832531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.685779 (E_RNA) where: Base-Base interactions energy: -346.323 where: short stacking energy: -141.428 Base-Backbone interact. energy: -0.673 local terms energy: -143.689637 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 5.853 (S_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: 218 Temperature: 1.100000 Total energy: -468.228052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.228052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.402466 (E_RNA) where: Base-Base interactions energy: -332.458 where: short stacking energy: -133.121 Base-Backbone interact. energy: 3.396 local terms energy: -143.340663 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -42.534 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -457.846527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.846527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.953508 (E_RNA) where: Base-Base interactions energy: -321.444 where: short stacking energy: -133.399 Base-Backbone interact. energy: 0.004 local terms energy: -140.513792 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -37.663 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -450.756662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.756662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.537798 (E_RNA) where: Base-Base interactions energy: -316.215 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.239 local terms energy: -140.083757 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -33.196 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -439.903261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.903261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.980221 (E_RNA) where: Base-Base interactions energy: -297.043 where: short stacking energy: -132.004 Base-Backbone interact. energy: -0.170 local terms energy: -146.766794 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -40.783 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: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -398.779161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.779161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.251276 (E_RNA) where: Base-Base interactions energy: -284.511 where: short stacking energy: -104.632 Base-Backbone interact. energy: -0.762 local terms energy: -115.977502 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -375.572147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.572147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.448409 (E_RNA) where: Base-Base interactions energy: -252.093 where: short stacking energy: -101.194 Base-Backbone interact. energy: -0.392 local terms energy: -126.963370 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -24.425 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -546.507994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.507994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.010925 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.661 local terms energy: -169.497954 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -518.706557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.706557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041637 (E_RNA) where: Base-Base interactions energy: -361.576 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.886 local terms energy: -163.580248 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -486.300634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.300634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.653738 (E_RNA) where: Base-Base interactions energy: -339.604 where: short stacking energy: -147.241 Base-Backbone interact. energy: -0.417 local terms energy: -147.632633 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -511.458636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.458636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.443434 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -143.009 Base-Backbone interact. energy: 0.948 local terms energy: -154.846303 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 6.985 (S_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: 219 Temperature: 1.100000 Total energy: -484.943284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.943284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.749304 (E_RNA) where: Base-Base interactions energy: -340.404 where: short stacking energy: -153.193 Base-Backbone interact. energy: -1.290 local terms energy: -150.055526 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -46.805 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: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -459.704271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.704271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.411068 (E_RNA) where: Base-Base interactions energy: -320.893 where: short stacking energy: -144.733 Base-Backbone interact. energy: 1.134 local terms energy: -148.652755 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -40.515 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -445.771037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.771037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.996793 (E_RNA) where: Base-Base interactions energy: -321.242 where: short stacking energy: -131.087 Base-Backbone interact. energy: -0.400 local terms energy: -130.354796 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -436.338757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.338757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.525784 (E_RNA) where: Base-Base interactions energy: -301.553 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.437 local terms energy: -138.535127 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -36.725 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -439.124615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.124615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.965286 (E_RNA) where: Base-Base interactions energy: -300.806 where: short stacking energy: -114.247 Base-Backbone interact. energy: -0.185 local terms energy: -144.974192 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -41.181 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -397.392056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.392056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.671916 (E_RNA) where: Base-Base interactions energy: -269.719 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.134 local terms energy: -131.818756 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 4.280 (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: 220 Temperature: 0.900000 Total energy: -536.487778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.487778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196087 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.001 local terms energy: -160.813368 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.236 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -534.585219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.585219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.887486 (E_RNA) where: Base-Base interactions energy: -375.696 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.873 local terms energy: -165.318228 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -45.761 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -506.414152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.951896 (E_RNA) where: Base-Base interactions energy: -357.531 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.187 local terms energy: -155.234147 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 6.538 (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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -473.040590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.040590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.253956 (E_RNA) where: Base-Base interactions energy: -335.019 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.199 local terms energy: -139.036562 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -34.913 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: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -499.137192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.137192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.966877 (E_RNA) where: Base-Base interactions energy: -350.938 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.994 local terms energy: -153.034818 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -45.151 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: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -465.900504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.900504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.662313 (E_RNA) where: Base-Base interactions energy: -324.134 where: short stacking energy: -138.966 Base-Backbone interact. energy: -1.129 local terms energy: -144.399739 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -436.143703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.143703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.894904 (E_RNA) where: Base-Base interactions energy: -312.432 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.295 local terms energy: -125.168223 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 1.751 (S_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: 220 Temperature: 1.250000 Total energy: -421.780337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.780337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.094880 (E_RNA) where: Base-Base interactions energy: -289.755 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.385 local terms energy: -134.955067 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -427.121795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.121795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.679954 (E_RNA) where: Base-Base interactions energy: -307.883 where: short stacking energy: -126.270 Base-Backbone interact. energy: -0.022 local terms energy: -122.775238 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -32.019 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -412.586690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.586690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.984835 (E_RNA) where: Base-Base interactions energy: -287.566 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.283 local terms energy: -129.135801 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -35.488 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -541.760456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.760456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.668272 (E_RNA) where: Base-Base interactions energy: -391.191 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.350 local terms energy: -154.127707 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 3.908 (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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -544.253699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.253699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440368 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.344 local terms energy: -163.189643 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -44.032 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -515.683621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.683621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.669590 (E_RNA) where: Base-Base interactions energy: -371.553 where: short stacking energy: -144.664 Base-Backbone interact. energy: 1.058 local terms energy: -151.174092 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -39.957 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: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -508.682347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.682347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.857302 (E_RNA) where: Base-Base interactions energy: -365.603 where: short stacking energy: -148.397 Base-Backbone interact. energy: -1.425 local terms energy: -147.828759 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -44.611 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: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -473.112521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.112521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.184490 (E_RNA) where: Base-Base interactions energy: -333.794 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.923 local terms energy: -140.467664 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -486.526355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.526355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080642 (E_RNA) where: Base-Base interactions energy: -342.721 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.318 local terms energy: -151.042072 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -431.407340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.407340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.572003 (E_RNA) where: Base-Base interactions energy: -307.399 where: short stacking energy: -123.648 Base-Backbone interact. energy: -0.796 local terms energy: -126.377382 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -445.051686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.051686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.434634 (E_RNA) where: Base-Base interactions energy: -315.363 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.827 local terms energy: -135.243867 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -36.734 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: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -397.434858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.434858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.332103 (E_RNA) where: Base-Base interactions energy: -271.108 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.447 local terms energy: -127.777596 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 1.897 (S_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: 221 Temperature: 1.350000 Total energy: -403.744926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.744926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.096847 (E_RNA) where: Base-Base interactions energy: -284.274 where: short stacking energy: -110.349 Base-Backbone interact. energy: 1.542 local terms energy: -130.365215 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -538.017738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.017738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074218 (E_RNA) where: Base-Base interactions energy: -384.506 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.046 local terms energy: -159.521935 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.235 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -519.661700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.661700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.619345 (E_RNA) where: Base-Base interactions energy: -369.674 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.054 local terms energy: -154.890766 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -42.814 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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -519.343570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.343570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.114752 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -158.314 Base-Backbone interact. energy: -1.716 local terms energy: -156.881094 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -45.084 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -509.441671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.623492 (E_RNA) where: Base-Base interactions energy: -364.662 where: short stacking energy: -163.239 Base-Backbone interact. energy: 0.633 local terms energy: -151.594192 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -457.972869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.972869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.251231 (E_RNA) where: Base-Base interactions energy: -323.448 where: short stacking energy: -127.903 Base-Backbone interact. energy: 0.841 local terms energy: -139.644325 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 4.278 (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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -434.414860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.414860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.973600 (E_RNA) where: Base-Base interactions energy: -297.200 where: short stacking energy: -136.800 Base-Backbone interact. energy: -0.472 local terms energy: -139.300973 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 2.559 (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: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -460.918244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.918244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.312616 (E_RNA) where: Base-Base interactions energy: -322.962 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.019 local terms energy: -143.332229 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -40.423 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -406.744767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.744767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.010263 (E_RNA) where: Base-Base interactions energy: -290.525 where: short stacking energy: -122.367 Base-Backbone interact. energy: -0.405 local terms energy: -117.080543 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -426.361374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.361374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.064490 (E_RNA) where: Base-Base interactions energy: -318.905 where: short stacking energy: -127.854 Base-Backbone interact. energy: -2.180 local terms energy: -111.979385 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -364.246240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.246240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.137336 (E_RNA) where: Base-Base interactions energy: -243.835 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.182 local terms energy: -123.119986 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -22.020 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -536.688989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.488628 (E_RNA) where: Base-Base interactions energy: -377.749 where: short stacking energy: -144.618 Base-Backbone interact. energy: -0.365 local terms energy: -165.374588 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -45.880 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: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -531.106068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.106068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.988431 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -142.080 Base-Backbone interact. energy: 0.111 local terms energy: -166.192430 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 4.882 (S_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: 223 Temperature: 1.000000 Total energy: -512.071822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.071822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.589951 (E_RNA) where: Base-Base interactions energy: -362.422 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.095 local terms energy: -157.072817 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -488.200762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.200762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.484706 (E_RNA) where: Base-Base interactions energy: -353.327 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.743 local terms energy: -139.414633 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -469.901509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.901509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.928890 (E_RNA) where: Base-Base interactions energy: -330.137 where: short stacking energy: -143.551 Base-Backbone interact. energy: -1.334 local terms energy: -144.458028 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -39.712 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -437.771749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.771749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.274485 (E_RNA) where: Base-Base interactions energy: -302.434 where: short stacking energy: -112.369 Base-Backbone interact. energy: -0.293 local terms energy: -141.547873 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -30.875 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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -426.248431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.248431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.157253 (E_RNA) where: Base-Base interactions energy: -299.619 where: short stacking energy: -143.774 Base-Backbone interact. energy: 0.175 local terms energy: -127.713058 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -436.152574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.152574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.973436 (E_RNA) where: Base-Base interactions energy: -307.114 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.937 local terms energy: -135.922295 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -34.291 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -419.484480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.484480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.474347 (E_RNA) where: Base-Base interactions energy: -301.987 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.834 local terms energy: -123.653302 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -42.011 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -353.408257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.408257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.640512 (E_RNA) where: Base-Base interactions energy: -254.517 where: short stacking energy: -103.783 Base-Backbone interact. energy: -0.911 local terms energy: -100.212930 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -545.373635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.544126 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.084 local terms energy: -170.531374 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -45.088 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -532.304294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.304294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.014141 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -151.172 Base-Backbone interact. energy: 0.019 local terms energy: -151.215425 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -40.731 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: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -517.204083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.204083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857550 (E_RNA) where: Base-Base interactions energy: -355.765 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.023 local terms energy: -168.069253 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -49.809 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -475.380701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.380701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.747743 (E_RNA) where: Base-Base interactions energy: -336.927 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.001 local terms energy: -145.819462 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -45.191 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -446.953123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.953123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.636021 (E_RNA) where: Base-Base interactions energy: -312.341 where: short stacking energy: -125.115 Base-Backbone interact. energy: -1.000 local terms energy: -140.295139 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -38.402 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -475.269626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.269626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.652592 (E_RNA) where: Base-Base interactions energy: -332.055 where: short stacking energy: -137.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.595822 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -47.380 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -435.075313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.075313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.899279 (E_RNA) where: Base-Base interactions energy: -311.648 where: short stacking energy: -125.597 Base-Backbone interact. energy: -0.314 local terms energy: -129.937199 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -31.371 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -425.376075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.884152 (E_RNA) where: Base-Base interactions energy: -295.881 where: short stacking energy: -136.907 Base-Backbone interact. energy: 0.463 local terms energy: -133.465882 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -38.341 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -422.539362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.539362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.783382 (E_RNA) where: Base-Base interactions energy: -299.454 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.497 local terms energy: -128.832122 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -30.557 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: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -362.532563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.532563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.061714 (E_RNA) where: Base-Base interactions energy: -265.225 where: short stacking energy: -113.401 Base-Backbone interact. energy: 1.509 local terms energy: -101.345798 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -537.542221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.542221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888665 (E_RNA) where: Base-Base interactions energy: -383.159 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.318 local terms energy: -160.412181 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -42.822 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -536.971291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.971291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.190260 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.195 local terms energy: -165.949340 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -46.022 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -516.279792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.279792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.261120 (E_RNA) where: Base-Base interactions energy: -365.194 where: short stacking energy: -160.263 Base-Backbone interact. energy: -1.202 local terms energy: -157.865348 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -49.475 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -476.649178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.649178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.438032 (E_RNA) where: Base-Base interactions energy: -330.055 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.978 local terms energy: -151.405907 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -43.089 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -479.234905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.234905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.027017 (E_RNA) where: Base-Base interactions energy: -335.462 where: short stacking energy: -143.955 Base-Backbone interact. energy: 0.065 local terms energy: -149.629326 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -41.140 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -453.137206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.137206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.792941 (E_RNA) where: Base-Base interactions energy: -316.228 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.952 local terms energy: -142.612599 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -40.665 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -430.233130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.233130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.110732 (E_RNA) where: Base-Base interactions energy: -304.498 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.654 local terms energy: -126.958689 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -36.626 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -435.915407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.915407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.580136 (E_RNA) where: Base-Base interactions energy: -309.524 where: short stacking energy: -122.928 Base-Backbone interact. energy: 0.756 local terms energy: -132.812194 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -33.300 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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -401.810096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.810096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.940000 (E_RNA) where: Base-Base interactions energy: -266.428 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.459 local terms energy: -138.052157 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -34.703 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: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -357.465161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.465161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.878119 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -93.501 Base-Backbone interact. energy: -1.271 local terms energy: -126.894040 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 2.413 (S_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: 226 Temperature: 0.900000 Total energy: -539.568626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.568626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.620467 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.039 local terms energy: -162.299499 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.156 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: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -514.921201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.921201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.669152 (E_RNA) where: Base-Base interactions energy: -378.100 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.712 local terms energy: -144.856529 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 8.748 (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: 226 Temperature: 1.000000 Total energy: -514.452366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.814068 (E_RNA) where: Base-Base interactions energy: -362.433 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.118 local terms energy: -156.262373 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -43.684 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -493.090504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.090504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.133962 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.103 local terms energy: -155.978895 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -468.280624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.280624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.931364 (E_RNA) where: Base-Base interactions energy: -323.197 where: short stacking energy: -134.924 Base-Backbone interact. energy: -0.261 local terms energy: -149.473131 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -44.012 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -479.019361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.019361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.002165 (E_RNA) where: Base-Base interactions energy: -338.643 where: short stacking energy: -138.563 Base-Backbone interact. energy: -0.225 local terms energy: -144.134061 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 3.983 (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: 226 Temperature: 1.200000 Total energy: -424.498904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.498904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.366262 (E_RNA) where: Base-Base interactions energy: -289.018 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.137 local terms energy: -137.211158 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 1.867 (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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -442.624977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.624977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.901769 (E_RNA) where: Base-Base interactions energy: -306.957 where: short stacking energy: -131.811 Base-Backbone interact. energy: -0.034 local terms energy: -137.910336 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 2.277 (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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -384.146285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.146285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.262246 (E_RNA) where: Base-Base interactions energy: -252.171 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.146 local terms energy: -132.944967 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -394.691472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.691472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.076066 (E_RNA) where: Base-Base interactions energy: -279.184 where: short stacking energy: -113.335 Base-Backbone interact. energy: -1.548 local terms energy: -117.343785 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -541.699733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.699733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216005 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.207 local terms energy: -158.602212 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -44.519 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -529.511500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.511500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.572554 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -154.543 Base-Backbone interact. energy: 0.365 local terms energy: -172.214802 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -511.414810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.414810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.320845 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.592 local terms energy: -148.269059 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 7.906 (S_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: 227 Temperature: 1.050000 Total energy: -487.613242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.613242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.082967 (E_RNA) where: Base-Base interactions energy: -346.953 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.376 local terms energy: -147.754114 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -467.821764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.821764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263771 (E_RNA) where: Base-Base interactions energy: -341.119 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.932 local terms energy: -131.212597 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -39.586 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -470.365896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.484019 (E_RNA) where: Base-Base interactions energy: -332.749 where: short stacking energy: -127.453 Base-Backbone interact. energy: 0.089 local terms energy: -142.824437 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -439.609035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.609035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.433379 (E_RNA) where: Base-Base interactions energy: -302.782 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.653 local terms energy: -137.997646 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.824 (S_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: 227 Temperature: 1.250000 Total energy: -375.789380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.789380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.934357 (E_RNA) where: Base-Base interactions energy: -258.246 where: short stacking energy: -118.351 Base-Backbone interact. energy: -0.267 local terms energy: -119.421226 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -29.389 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -416.291471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.291471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.096294 (E_RNA) where: Base-Base interactions energy: -299.000 where: short stacking energy: -128.682 Base-Backbone interact. energy: -0.670 local terms energy: -123.425602 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -33.342 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -372.656236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.656236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.569378 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.096 local terms energy: -112.115306 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -530.768402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.768402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.102782 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.670 local terms energy: -156.282122 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -530.352215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.352215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.181741 (E_RNA) where: Base-Base interactions energy: -370.576 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.037 local terms energy: -165.568301 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.827 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -502.784749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.784749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.922043 (E_RNA) where: Base-Base interactions energy: -349.358 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.157 local terms energy: -160.407780 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -46.808 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -516.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.330669 (E_RNA) where: Base-Base interactions energy: -370.959 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.403 local terms energy: -152.968482 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 7.942 (S_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: 228 Temperature: 1.100000 Total energy: -478.789357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.789357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.477477 (E_RNA) where: Base-Base interactions energy: -338.553 where: short stacking energy: -149.757 Base-Backbone interact. energy: -1.034 local terms energy: -146.890350 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 7.688 (S_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: -477.390291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.390291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.424673 (E_RNA) where: Base-Base interactions energy: -356.842 where: short stacking energy: -145.889 Base-Backbone interact. energy: 1.381 local terms energy: -128.963255 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -41.293 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -423.106474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.106474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821823 (E_RNA) where: Base-Base interactions energy: -282.012 where: short stacking energy: -128.078 Base-Backbone interact. energy: -0.525 local terms energy: -141.285143 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -398.209379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.209379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.651678 (E_RNA) where: Base-Base interactions energy: -282.970 where: short stacking energy: -109.140 Base-Backbone interact. energy: -0.148 local terms energy: -116.534146 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 1.442 (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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -427.313192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.313192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.584902 (E_RNA) where: Base-Base interactions energy: -308.522 where: short stacking energy: -126.773 Base-Backbone interact. energy: 0.654 local terms energy: -123.717083 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -376.499558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.499558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.445380 (E_RNA) where: Base-Base interactions energy: -260.895 where: short stacking energy: -117.064 Base-Backbone interact. energy: 2.772 local terms energy: -119.322649 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -536.988510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.988510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.300368 (E_RNA) where: Base-Base interactions energy: -375.145 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.226 local terms energy: -167.928587 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -531.442635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.688861 (E_RNA) where: Base-Base interactions energy: -380.184 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.629 local terms energy: -156.875848 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -46.037 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -499.285998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.285998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.563029 (E_RNA) where: Base-Base interactions energy: -350.526 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.166 local terms energy: -150.870612 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 2.277 (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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -515.303672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.303672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.204204 (E_RNA) where: Base-Base interactions energy: -358.202 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.439 local terms energy: -163.562949 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 6.901 (S_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: 229 Temperature: 1.100000 Total energy: -489.317807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.317807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.420085 (E_RNA) where: Base-Base interactions energy: -343.106 where: short stacking energy: -151.576 Base-Backbone interact. energy: 0.784 local terms energy: -152.098850 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -49.246 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: 229 Temperature: 1.150000 Total energy: -475.797975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.797975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.664849 (E_RNA) where: Base-Base interactions energy: -328.113 where: short stacking energy: -136.647 Base-Backbone interact. energy: -0.108 local terms energy: -152.444547 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 4.867 (S_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: 229 Temperature: 1.200000 Total energy: -421.871876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.871876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.033095 (E_RNA) where: Base-Base interactions energy: -294.727 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.625 local terms energy: -128.680855 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -33.729 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -443.822821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.822821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.097959 (E_RNA) where: Base-Base interactions energy: -311.732 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.103 local terms energy: -137.262596 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -41.803 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: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -399.579311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.579311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.518808 (E_RNA) where: Base-Base interactions energy: -277.734 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.306 local terms energy: -123.478216 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -28.534 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: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -346.953314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.953314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.909225 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -103.811 Base-Backbone interact. energy: 0.781 local terms energy: -118.192556 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -26.581 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: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -544.523357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.523357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.473845 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -155.908 Base-Backbone interact. energy: 0.870 local terms energy: -158.744182 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 2.950 (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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -538.063737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.063737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.281776 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.686 local terms energy: -163.962964 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -48.342 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -529.125855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.125855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.473659 (E_RNA) where: Base-Base interactions energy: -369.344 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.073 local terms energy: -166.055879 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -48.210 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -495.356622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.356622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238762 (E_RNA) where: Base-Base interactions energy: -340.993 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.069 local terms energy: -159.177527 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 4.882 (S_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: 230 Temperature: 1.100000 Total energy: -467.242136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.242136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.494646 (E_RNA) where: Base-Base interactions energy: -323.485 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.175 local terms energy: -150.835617 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -473.922139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.922139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.689608 (E_RNA) where: Base-Base interactions energy: -343.271 where: short stacking energy: -150.666 Base-Backbone interact. energy: 0.784 local terms energy: -136.202264 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -37.729 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -436.552383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.552383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.086919 (E_RNA) where: Base-Base interactions energy: -306.748 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.874 local terms energy: -133.465723 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -402.160746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.160746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.961721 (E_RNA) where: Base-Base interactions energy: -286.834 where: short stacking energy: -123.756 Base-Backbone interact. energy: -0.359 local terms energy: -116.768261 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 1.801 (S_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: 230 Temperature: 1.300000 Total energy: -389.759386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.759386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.127331 (E_RNA) where: Base-Base interactions energy: -271.876 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.283 local terms energy: -119.967717 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -33.268 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -360.396582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.396582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.019945 (E_RNA) where: Base-Base interactions energy: -256.015 where: short stacking energy: -97.891 Base-Backbone interact. energy: -1.001 local terms energy: -106.003481 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -21.560 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -542.345335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.345335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573880 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.779 local terms energy: -160.757202 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -49.538 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -543.330674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.330674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.661504 (E_RNA) where: Base-Base interactions energy: -381.358 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.133 local terms energy: -166.170641 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 4.331 (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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -517.651393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.173776 (E_RNA) where: Base-Base interactions energy: -374.675 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.526 local terms energy: -150.972358 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -479.611004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.611004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.342235 (E_RNA) where: Base-Base interactions energy: -338.413 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.017 local terms energy: -148.912799 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -38.646 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -475.407679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.407679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.031628 (E_RNA) where: Base-Base interactions energy: -332.333 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.641 local terms energy: -148.057305 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -40.365 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -441.688442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.688442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.115808 (E_RNA) where: Base-Base interactions energy: -314.999 where: short stacking energy: -118.146 Base-Backbone interact. energy: 0.596 local terms energy: -133.712510 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -34.068 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -447.603319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.903236 (E_RNA) where: Base-Base interactions energy: -315.114 where: short stacking energy: -127.583 Base-Backbone interact. energy: 1.900 local terms energy: -139.688960 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -35.169 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -389.096950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.096950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.767769 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -112.789 Base-Backbone interact. energy: -1.114 local terms energy: -124.447604 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -415.492290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.492290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.211725 (E_RNA) where: Base-Base interactions energy: -284.292 where: short stacking energy: -115.351 Base-Backbone interact. energy: 0.904 local terms energy: -135.823718 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -37.177 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -351.793906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.793906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.171972 (E_RNA) where: Base-Base interactions energy: -248.898 where: short stacking energy: -99.090 Base-Backbone interact. energy: 0.978 local terms energy: -108.251866 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -18.693 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: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -543.022158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.022158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.953443 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.148 local terms energy: -165.690990 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.353 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -534.138471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.138471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.106940 (E_RNA) where: Base-Base interactions energy: -380.787 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.296 local terms energy: -160.023612 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 6.968 (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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -517.109563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.109563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.183544 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.600 local terms energy: -149.834207 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -464.748286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.748286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.645794 (E_RNA) where: Base-Base interactions energy: -340.381 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.168 local terms energy: -130.097173 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -37.469 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: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -488.139548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.139548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.157261 (E_RNA) where: Base-Base interactions energy: -359.371 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.412 local terms energy: -133.373546 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -41.008 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: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -467.352061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.352061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.877069 (E_RNA) where: Base-Base interactions energy: -338.716 where: short stacking energy: -138.714 Base-Backbone interact. energy: 0.313 local terms energy: -136.474360 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 7.525 (S_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: -375.849871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.849871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.133553 (E_RNA) where: Base-Base interactions energy: -266.641 where: short stacking energy: -111.061 Base-Backbone interact. energy: -0.508 local terms energy: -109.984696 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -416.843106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.843106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.192908 (E_RNA) where: Base-Base interactions energy: -284.025 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.131 local terms energy: -141.037252 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -37.048 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -410.390419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.390419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.972657 (E_RNA) where: Base-Base interactions energy: -290.179 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.617 local terms energy: -122.176409 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 2.582 (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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -343.190474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.190474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.577643 (E_RNA) where: Base-Base interactions energy: -247.082 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.748 local terms energy: -97.746907 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -20.299 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: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -539.014696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.014696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017393 (E_RNA) where: Base-Base interactions energy: -389.386 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.245 local terms energy: -156.386964 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -43.836 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: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -503.216820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.216820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.183646 (E_RNA) where: Base-Base interactions energy: -349.576 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.278 local terms energy: -159.330462 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -49.034 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -527.306256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.306256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414016 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.203 local terms energy: -157.194215 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -46.334 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -492.259730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.647090 (E_RNA) where: Base-Base interactions energy: -349.575 where: short stacking energy: -139.054 Base-Backbone interact. energy: 2.155 local terms energy: -152.227034 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -465.632671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.632671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.093784 (E_RNA) where: Base-Base interactions energy: -329.118 where: short stacking energy: -136.308 Base-Backbone interact. energy: 0.732 local terms energy: -141.706825 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -37.493 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -469.707167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.707167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.026202 (E_RNA) where: Base-Base interactions energy: -337.203 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.575 local terms energy: -136.247740 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -38.317 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: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -392.631879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.631879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.607293 (E_RNA) where: Base-Base interactions energy: -271.204 where: short stacking energy: -111.559 Base-Backbone interact. energy: -0.975 local terms energy: -122.428834 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -443.807731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.807731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.670915 (E_RNA) where: Base-Base interactions energy: -311.553 where: short stacking energy: -127.173 Base-Backbone interact. energy: -0.177 local terms energy: -133.941422 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -396.890912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.890912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.166269 (E_RNA) where: Base-Base interactions energy: -279.384 where: short stacking energy: -102.982 Base-Backbone interact. energy: -1.871 local terms energy: -118.911126 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -27.713 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -352.683356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.683356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.734815 (E_RNA) where: Base-Base interactions energy: -245.173 where: short stacking energy: -97.475 Base-Backbone interact. energy: -0.920 local terms energy: -112.642249 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 6.051 (S_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: 234 Temperature: 0.900000 Total energy: -544.710700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.710700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.914802 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.144 local terms energy: -167.502549 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.216 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -503.376588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.376588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.685933 (E_RNA) where: Base-Base interactions energy: -359.530 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.049 local terms energy: -150.107175 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -39.035 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: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -500.688005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.688005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.683614 (E_RNA) where: Base-Base interactions energy: -339.918 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.008 local terms energy: -165.757401 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 4.996 (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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -510.501715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.501715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.141505 (E_RNA) where: Base-Base interactions energy: -369.654 where: short stacking energy: -153.609 Base-Backbone interact. energy: -1.407 local terms energy: -146.080610 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -44.472 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -470.312180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.312180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.585350 (E_RNA) where: Base-Base interactions energy: -342.944 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.786 local terms energy: -132.855989 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 6.273 (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: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -459.660996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.660996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.572873 (E_RNA) where: Base-Base interactions energy: -321.470 where: short stacking energy: -127.050 Base-Backbone interact. energy: -0.411 local terms energy: -143.691984 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 5.912 (S_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: 234 Temperature: 1.200000 Total energy: -459.299005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.299005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.394050 (E_RNA) where: Base-Base interactions energy: -336.248 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.155 local terms energy: -126.991413 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -396.351853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.351853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.930327 (E_RNA) where: Base-Base interactions energy: -269.255 where: short stacking energy: -109.119 Base-Backbone interact. energy: 0.189 local terms energy: -128.864298 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 1.578 (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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -424.977618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.977618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.024784 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.439 local terms energy: -126.236257 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -31.329 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: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -378.608916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.608916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.794973 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -112.171 Base-Backbone interact. energy: -1.628 local terms energy: -127.976037 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -29.224 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: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -542.901166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.901166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.690245 (E_RNA) where: Base-Base interactions energy: -380.453 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.031 local terms energy: -168.206720 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -45.362 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: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -522.560365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.560365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271920 (E_RNA) where: Base-Base interactions energy: -359.589 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.098 local terms energy: -167.584581 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -45.141 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -505.808999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.808999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.506125 (E_RNA) where: Base-Base interactions energy: -351.515 where: short stacking energy: -152.839 Base-Backbone interact. energy: -1.018 local terms energy: -159.972476 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -45.638 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: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -501.626081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.626081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.508628 (E_RNA) where: Base-Base interactions energy: -363.264 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.690 local terms energy: -145.555234 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -46.063 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -499.383940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.383940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.296206 (E_RNA) where: Base-Base interactions energy: -357.623 where: short stacking energy: -148.465 Base-Backbone interact. energy: 0.228 local terms energy: -147.901387 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 5.912 (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: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -435.138019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.138019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.138107 (E_RNA) where: Base-Base interactions energy: -297.552 where: short stacking energy: -117.303 Base-Backbone interact. energy: -0.596 local terms energy: -141.990010 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -34.948 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -450.799838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.799838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.264545 (E_RNA) where: Base-Base interactions energy: -319.714 where: short stacking energy: -146.554 Base-Backbone interact. energy: -0.256 local terms energy: -135.295247 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -391.673841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.673841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.615890 (E_RNA) where: Base-Base interactions energy: -261.922 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.796 local terms energy: -130.897782 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.942 (S_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: 235 Temperature: 1.300000 Total energy: -392.949492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.949492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.547044 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -119.167 Base-Backbone interact. energy: 0.864 local terms energy: -125.987016 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -33.396 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -385.033628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.033628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.352027 (E_RNA) where: Base-Base interactions energy: -284.840 where: short stacking energy: -126.684 Base-Backbone interact. energy: -1.133 local terms energy: -102.379203 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -531.928195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.928195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042023 (E_RNA) where: Base-Base interactions energy: -374.705 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.010 local terms energy: -165.326694 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -527.366749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.366749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.132155 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.009 local terms energy: -150.071475 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 3.765 (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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -512.370032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.370032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385253 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.674 local terms energy: -153.556702 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -44.279 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: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -482.997858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.997858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.048455 (E_RNA) where: Base-Base interactions energy: -345.413 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.002 local terms energy: -143.633577 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -494.547781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.547781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.271718 (E_RNA) where: Base-Base interactions energy: -365.838 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.023 local terms energy: -135.410357 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -453.897419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.897419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.251643 (E_RNA) where: Base-Base interactions energy: -328.183 where: short stacking energy: -133.066 Base-Backbone interact. energy: -0.353 local terms energy: -131.715302 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -37.189 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -461.865217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.865217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.097334 (E_RNA) where: Base-Base interactions energy: -327.654 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.561 local terms energy: -138.882096 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -411.097941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.097941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.001853 (E_RNA) where: Base-Base interactions energy: -279.063 where: short stacking energy: -122.269 Base-Backbone interact. energy: -0.252 local terms energy: -134.686603 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 2.904 (S_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: 236 Temperature: 1.300000 Total energy: -385.895542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.895542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.712309 (E_RNA) where: Base-Base interactions energy: -270.702 where: short stacking energy: -104.076 Base-Backbone interact. energy: -0.011 local terms energy: -116.999809 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -379.536965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.536965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.665583 (E_RNA) where: Base-Base interactions energy: -264.849 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.375 local terms energy: -115.441399 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -537.001499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.001499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.518753 (E_RNA) where: Base-Base interactions energy: -372.485 where: short stacking energy: -155.677 Base-Backbone interact. energy: -1.018 local terms energy: -169.015938 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 5.517 (S_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: 237 Temperature: 0.950000 Total energy: -531.870483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.870483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309816 (E_RNA) where: Base-Base interactions energy: -386.998 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.482 local terms energy: -149.829671 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -520.736482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.736482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.587317 (E_RNA) where: Base-Base interactions energy: -358.636 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.081 local terms energy: -167.869671 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -48.150 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -504.784539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.784539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.401277 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.864 local terms energy: -147.013506 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -41.311 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: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -475.305267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.305267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.132964 (E_RNA) where: Base-Base interactions energy: -342.946 where: short stacking energy: -144.044 Base-Backbone interact. energy: -0.190 local terms energy: -139.997559 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 7.828 (S_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: 237 Temperature: 1.150000 Total energy: -474.814325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.814325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.441006 (E_RNA) where: Base-Base interactions energy: -328.674 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.353 local terms energy: -152.413880 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -42.246 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: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -466.705741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.705741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.515849 (E_RNA) where: Base-Base interactions energy: -328.232 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.135 local terms energy: -145.148812 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -42.358 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -425.695743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.695743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.386561 (E_RNA) where: Base-Base interactions energy: -291.578 where: short stacking energy: -127.975 Base-Backbone interact. energy: -1.006 local terms energy: -135.802916 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 2.691 (S_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: 237 Temperature: 1.300000 Total energy: -398.699124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.699124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.741457 (E_RNA) where: Base-Base interactions energy: -267.036 where: short stacking energy: -116.351 Base-Backbone interact. energy: -0.401 local terms energy: -134.305397 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -378.066514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.066514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.846176 (E_RNA) where: Base-Base interactions energy: -267.925 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.836 local terms energy: -111.085342 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -535.388098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.388098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.543796 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.101 local terms energy: -164.744953 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -527.887224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.887224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.240861 (E_RNA) where: Base-Base interactions energy: -371.328 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.614 local terms energy: -163.298748 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -42.527 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: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -496.815493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.815493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.066469 (E_RNA) where: Base-Base interactions energy: -344.685 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.704 local terms energy: -156.677638 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -46.234 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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -503.371802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.371802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765841 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.650 local terms energy: -148.389690 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -44.208 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: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -474.815040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.815040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336585 (E_RNA) where: Base-Base interactions energy: -331.683 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.181 local terms energy: -150.472105 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -42.475 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: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -482.625724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.625724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.042970 (E_RNA) where: Base-Base interactions energy: -334.039 where: short stacking energy: -134.352 Base-Backbone interact. energy: -1.875 local terms energy: -152.128685 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -42.439 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -416.573144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.573144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.644420 (E_RNA) where: Base-Base interactions energy: -295.471 where: short stacking energy: -118.675 Base-Backbone interact. energy: 0.245 local terms energy: -123.419161 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -444.175240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.175240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.356345 (E_RNA) where: Base-Base interactions energy: -319.784 where: short stacking energy: -128.399 Base-Backbone interact. energy: -0.975 local terms energy: -124.597154 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -409.339238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.339238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.583184 (E_RNA) where: Base-Base interactions energy: -289.401 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.173 local terms energy: -124.008403 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -32.345 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -395.606533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.606533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.974388 (E_RNA) where: Base-Base interactions energy: -275.559 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.485 local terms energy: -120.929934 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -27.271 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -540.168843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.130565 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.904 local terms energy: -159.641653 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 6.962 (S_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: 239 Temperature: 0.950000 Total energy: -529.460801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.460801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.121373 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.244 local terms energy: -152.060688 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -45.371 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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -518.048273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.048273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.087639 (E_RNA) where: Base-Base interactions energy: -366.376 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.229 local terms energy: -158.482876 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -496.075329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.075329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.920062 (E_RNA) where: Base-Base interactions energy: -342.904 where: short stacking energy: -158.029 Base-Backbone interact. energy: -1.012 local terms energy: -159.003824 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -500.281108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.281108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.309232 (E_RNA) where: Base-Base interactions energy: -358.898 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.871 local terms energy: -147.540465 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -474.651047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.651047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.672063 (E_RNA) where: Base-Base interactions energy: -324.684 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.775 local terms energy: -157.212670 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -432.595475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.595475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.044535 (E_RNA) where: Base-Base interactions energy: -307.396 where: short stacking energy: -117.649 Base-Backbone interact. energy: -1.024 local terms energy: -129.625027 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -423.836947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.836947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.198404 (E_RNA) where: Base-Base interactions energy: -297.242 where: short stacking energy: -123.725 Base-Backbone interact. energy: -0.901 local terms energy: -133.056207 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -31.694 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: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -404.727654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.727654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.061296 (E_RNA) where: Base-Base interactions energy: -277.851 where: short stacking energy: -123.985 Base-Backbone interact. energy: -1.072 local terms energy: -129.137882 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 3.334 (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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -375.741285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.741285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640478 (E_RNA) where: Base-Base interactions energy: -271.800 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.593 local terms energy: -104.247842 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -530.139766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.139766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261695 (E_RNA) where: Base-Base interactions energy: -371.959 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.366 local terms energy: -163.936705 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -44.365 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: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -531.131959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893720 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.204 local terms energy: -157.669542 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 4.762 (S_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: 240 Temperature: 1.000000 Total energy: -513.886868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.214578 (E_RNA) where: Base-Base interactions energy: -363.302 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.179 local terms energy: -157.732861 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 7.328 (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: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -520.166015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.343364 (E_RNA) where: Base-Base interactions energy: -371.686 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.799 local terms energy: -154.858531 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -45.235 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -499.052122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.714822 (E_RNA) where: Base-Base interactions energy: -344.370 where: short stacking energy: -133.034 Base-Backbone interact. energy: -0.389 local terms energy: -157.955247 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -42.803 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -450.634237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.634237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.704323 (E_RNA) where: Base-Base interactions energy: -310.062 where: short stacking energy: -124.005 Base-Backbone interact. energy: -0.754 local terms energy: -144.889009 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -455.487849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.487849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.458760 (E_RNA) where: Base-Base interactions energy: -323.270 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.153 local terms energy: -138.035854 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -39.219 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: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -425.935156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.935156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.264360 (E_RNA) where: Base-Base interactions energy: -292.340 where: short stacking energy: -122.051 Base-Backbone interact. energy: -0.829 local terms energy: -138.094621 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -376.013419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.013419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.730072 (E_RNA) where: Base-Base interactions energy: -276.981 where: short stacking energy: -106.417 Base-Backbone interact. energy: 1.093 local terms energy: -102.842158 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 2.717 (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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -369.415296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.415296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.539352 (E_RNA) where: Base-Base interactions energy: -258.473 where: short stacking energy: -96.492 Base-Backbone interact. energy: -0.166 local terms energy: -112.900382 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -26.923 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -537.928613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.014234 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.610 local terms energy: -164.949203 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -543.897366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.897366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.700224 (E_RNA) where: Base-Base interactions energy: -383.558 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.080 local terms energy: -165.061349 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -44.381 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -521.501044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.501044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.754596 (E_RNA) where: Base-Base interactions energy: -368.039 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.867 local terms energy: -160.847765 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 8.254 (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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -493.343619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.343619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.564800 (E_RNA) where: Base-Base interactions energy: -340.274 where: short stacking energy: -129.659 Base-Backbone interact. energy: 0.815 local terms energy: -158.105396 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 4.221 (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: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -469.939866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.939866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.920863 (E_RNA) where: Base-Base interactions energy: -338.240 where: short stacking energy: -143.040 Base-Backbone interact. energy: -0.565 local terms energy: -139.116191 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -39.503 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -455.190212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.190212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.686541 (E_RNA) where: Base-Base interactions energy: -318.245 where: short stacking energy: -149.313 Base-Backbone interact. energy: 1.082 local terms energy: -145.523088 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -41.669 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: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -466.156288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.156288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.505178 (E_RNA) where: Base-Base interactions energy: -340.241 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.154 local terms energy: -132.109538 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -38.434 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -435.473454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.473454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.520545 (E_RNA) where: Base-Base interactions energy: -316.247 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.088 local terms energy: -125.185884 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -33.821 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -417.106567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.106567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.427998 (E_RNA) where: Base-Base interactions energy: -293.780 where: short stacking energy: -121.472 Base-Backbone interact. energy: -1.743 local terms energy: -122.905093 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -345.609054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.609054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.485242 (E_RNA) where: Base-Base interactions energy: -244.343 where: short stacking energy: -106.816 Base-Backbone interact. energy: 1.353 local terms energy: -110.495513 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 7.876 (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: 242 Temperature: 0.900000 Total energy: -544.162293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.162293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.706577 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.617 local terms energy: -158.596941 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 3.544 (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: 242 Temperature: 0.950000 Total energy: -536.141969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.745018 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -153.647 Base-Backbone interact. energy: -2.014 local terms energy: -163.790708 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -45.850 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -524.575392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.575392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.197244 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.202 local terms energy: -152.825244 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -38.891 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -506.890300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.890300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236526 (E_RNA) where: Base-Base interactions energy: -353.727 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.675 local terms energy: -156.834174 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -52.540 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -483.796001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.796001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.156344 (E_RNA) where: Base-Base interactions energy: -342.345 where: short stacking energy: -139.507 Base-Backbone interact. energy: 0.586 local terms energy: -148.397302 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -39.743 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -480.198155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.198155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.578957 (E_RNA) where: Base-Base interactions energy: -337.331 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.321 local terms energy: -147.927653 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -41.826 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -417.763520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.763520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.465593 (E_RNA) where: Base-Base interactions energy: -287.658 where: short stacking energy: -122.395 Base-Backbone interact. energy: -0.447 local terms energy: -137.360004 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -31.527 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -411.595040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.595040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.714528 (E_RNA) where: Base-Base interactions energy: -276.194 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.148 local terms energy: -138.373420 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -427.286303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.286303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.332549 (E_RNA) where: Base-Base interactions energy: -302.889 where: short stacking energy: -123.547 Base-Backbone interact. energy: -1.563 local terms energy: -126.880398 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -29.013 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -365.055945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.055945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.113505 (E_RNA) where: Base-Base interactions energy: -251.171 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.825 local terms energy: -119.117941 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -25.299 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -543.496666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655729 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.103 local terms energy: -158.534640 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 3.159 (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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -532.176053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.369201 (E_RNA) where: Base-Base interactions energy: -370.579 where: short stacking energy: -161.699 Base-Backbone interact. energy: -1.393 local terms energy: -166.396929 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -524.028486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.028486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.253019 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.796 local terms energy: -159.731880 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -43.860 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -491.914317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.914317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.966864 (E_RNA) where: Base-Base interactions energy: -350.609 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.214 local terms energy: -146.144057 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -46.476 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -495.917220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.917220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.483542 (E_RNA) where: Base-Base interactions energy: -332.632 where: short stacking energy: -149.133 Base-Backbone interact. energy: -1.110 local terms energy: -165.741324 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -476.721153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.721153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.409169 (E_RNA) where: Base-Base interactions energy: -346.273 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.239 local terms energy: -134.897909 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -42.351 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -438.795332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.795332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.975434 (E_RNA) where: Base-Base interactions energy: -317.860 where: short stacking energy: -122.426 Base-Backbone interact. energy: 1.165 local terms energy: -128.280384 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -454.790324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.790324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.193022 (E_RNA) where: Base-Base interactions energy: -327.182 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.443 local terms energy: -133.568292 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -41.374 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -413.313543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.313543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.819927 (E_RNA) where: Base-Base interactions energy: -302.018 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.103 local terms energy: -117.698861 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -359.451832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.451832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.486270 (E_RNA) where: Base-Base interactions energy: -247.039 where: short stacking energy: -95.626 Base-Backbone interact. energy: -0.105 local terms energy: -116.341808 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -30.086 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: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -535.422061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.422061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.604159 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.009 local terms energy: -155.460758 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -531.927910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.927910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.132411 (E_RNA) where: Base-Base interactions energy: -369.174 where: short stacking energy: -153.567 Base-Backbone interact. energy: -1.159 local terms energy: -165.798982 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -513.883616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.883616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483369 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.252 local terms energy: -145.681488 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 5.600 (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: 244 Temperature: 1.050000 Total energy: -493.370848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.370848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660390 (E_RNA) where: Base-Base interactions energy: -339.721 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.080 local terms energy: -160.859514 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -511.750784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.750784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.387114 (E_RNA) where: Base-Base interactions energy: -359.718 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.177 local terms energy: -156.491775 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -44.568 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -455.368184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.368184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.409217 (E_RNA) where: Base-Base interactions energy: -323.872 where: short stacking energy: -122.306 Base-Backbone interact. energy: -1.289 local terms energy: -139.248896 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 9.041 (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: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -451.169084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.169084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.322644 (E_RNA) where: Base-Base interactions energy: -320.675 where: short stacking energy: -131.087 Base-Backbone interact. energy: -2.048 local terms energy: -134.599332 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -41.951 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -445.446179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.223752 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -131.070 Base-Backbone interact. energy: -0.956 local terms energy: -131.642434 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -42.267 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -408.888206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.888206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.823641 (E_RNA) where: Base-Base interactions energy: -286.639 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.595 local terms energy: -126.589675 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -29.835 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -343.515381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.515381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.020999 (E_RNA) where: Base-Base interactions energy: -242.512 where: short stacking energy: -99.619 Base-Backbone interact. energy: -1.292 local terms energy: -103.216978 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -14.286 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: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -540.490654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.490654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.374358 (E_RNA) where: Base-Base interactions energy: -373.557 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.524 local terms energy: -172.293504 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 5.884 (S_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: 245 Temperature: 0.950000 Total energy: -525.508954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.598688 (E_RNA) where: Base-Base interactions energy: -379.285 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.358 local terms energy: -151.955741 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -44.286 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -514.217148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.217148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142792 (E_RNA) where: Base-Base interactions energy: -355.604 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.973 local terms energy: -162.566187 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.901 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -511.768631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.768631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.564498 (E_RNA) where: Base-Base interactions energy: -360.474 where: short stacking energy: -152.642 Base-Backbone interact. energy: 0.025 local terms energy: -157.116460 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -45.300 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -465.168401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.168401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.074648 (E_RNA) where: Base-Base interactions energy: -340.677 where: short stacking energy: -146.703 Base-Backbone interact. energy: 1.261 local terms energy: -131.658765 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 5.906 (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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -457.690885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.690885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.769331 (E_RNA) where: Base-Base interactions energy: -324.275 where: short stacking energy: -137.308 Base-Backbone interact. energy: -0.070 local terms energy: -139.423585 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -42.917 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -457.955548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.955548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.321371 (E_RNA) where: Base-Base interactions energy: -328.357 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.591 local terms energy: -135.372838 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -32.946 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -377.956849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.956849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.415542 (E_RNA) where: Base-Base interactions energy: -276.686 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.467 local terms energy: -102.262502 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -12.491 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -407.834831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.834831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.544007 (E_RNA) where: Base-Base interactions energy: -283.819 where: short stacking energy: -118.946 Base-Backbone interact. energy: 0.179 local terms energy: -131.904054 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -35.291 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -373.209161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.209161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.522042 (E_RNA) where: Base-Base interactions energy: -247.201 where: short stacking energy: -89.124 Base-Backbone interact. energy: -0.448 local terms energy: -129.872953 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -528.252358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.252358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515153 (E_RNA) where: Base-Base interactions energy: -360.410 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.005 local terms energy: -172.099313 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -46.188 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -530.817794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.817794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122442 (E_RNA) where: Base-Base interactions energy: -388.820 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.344 local terms energy: -145.957785 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -510.328317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.328317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.927789 (E_RNA) where: Base-Base interactions energy: -354.323 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.117 local terms energy: -161.488074 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -47.538 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -496.552824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.649183 (E_RNA) where: Base-Base interactions energy: -350.034 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.162 local terms energy: -151.453533 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -465.248583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.248583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957323 (E_RNA) where: Base-Base interactions energy: -320.944 where: short stacking energy: -130.476 Base-Backbone interact. energy: -0.105 local terms energy: -151.908782 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.590 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -440.392340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.392340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.400610 (E_RNA) where: Base-Base interactions energy: -309.512 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.385 local terms energy: -138.503714 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -449.131048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.131048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.098135 (E_RNA) where: Base-Base interactions energy: -325.362 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.206 local terms energy: -131.530186 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 7.967 (S_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: 246 Temperature: 1.250000 Total energy: -428.347971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.347971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.580532 (E_RNA) where: Base-Base interactions energy: -304.935 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.499 local terms energy: -131.147275 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -383.205009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.205009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.152168 (E_RNA) where: Base-Base interactions energy: -263.287 where: short stacking energy: -110.783 Base-Backbone interact. energy: -1.040 local terms energy: -121.825245 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 2.947 (S_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: 246 Temperature: 1.350000 Total energy: -382.943975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.943975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.014935 (E_RNA) where: Base-Base interactions energy: -277.443 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.023 local terms energy: -113.548450 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -34.127 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -525.352248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.352248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.458666 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.172 local terms energy: -164.479865 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -46.388 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: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -519.514676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.346531 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -148.930 Base-Backbone interact. energy: -1.002 local terms energy: -154.520119 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -42.383 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: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -501.717131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.717131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.629325 (E_RNA) where: Base-Base interactions energy: -350.732 where: short stacking energy: -158.417 Base-Backbone interact. energy: -1.149 local terms energy: -157.747552 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -47.110 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: 247 Temperature: 1.050000 Total energy: -499.948473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.948473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684744 (E_RNA) where: Base-Base interactions energy: -347.352 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.137 local terms energy: -159.195742 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -49.426 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -470.365844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.405628 (E_RNA) where: Base-Base interactions energy: -343.245 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.116 local terms energy: -135.044900 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -465.366004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.366004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.139435 (E_RNA) where: Base-Base interactions energy: -335.382 where: short stacking energy: -128.160 Base-Backbone interact. energy: 3.206 local terms energy: -139.962938 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 6.773 (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: 247 Temperature: 1.200000 Total energy: -434.617078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.617078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.960374 (E_RNA) where: Base-Base interactions energy: -301.033 where: short stacking energy: -126.582 Base-Backbone interact. energy: 0.408 local terms energy: -139.335625 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -37.416 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -412.326042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.326042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.613336 (E_RNA) where: Base-Base interactions energy: -301.943 where: short stacking energy: -113.583 Base-Backbone interact. energy: 0.927 local terms energy: -115.597407 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -28.062 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -381.953845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.953845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.261718 (E_RNA) where: Base-Base interactions energy: -278.592 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.212 local terms energy: -106.457543 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -412.615652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.615652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.668394 (E_RNA) where: Base-Base interactions energy: -288.291 where: short stacking energy: -113.298 Base-Backbone interact. energy: -0.940 local terms energy: -132.436833 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -535.914356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.914356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311237 (E_RNA) where: Base-Base interactions energy: -380.557 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.005 local terms energy: -163.748946 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 8.397 (S_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: 248 Temperature: 0.950000 Total energy: -510.299746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.299746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.599902 (E_RNA) where: Base-Base interactions energy: -355.602 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.095 local terms energy: -158.902202 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -44.760 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -493.404185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.404185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.831183 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -130.489 Base-Backbone interact. energy: 0.864 local terms energy: -152.364471 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 3.427 (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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -502.889443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.889443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.605255 (E_RNA) where: Base-Base interactions energy: -358.313 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.068 local terms energy: -151.223411 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 6.716 (S_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: -490.213157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.213157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.142705 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.100 local terms energy: -146.632743 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -44.878 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: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -476.154072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.154072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.418974 (E_RNA) where: Base-Base interactions energy: -322.878 where: short stacking energy: -135.922 Base-Backbone interact. energy: -0.070 local terms energy: -160.470995 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 7.265 (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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -447.398367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.398367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.153710 (E_RNA) where: Base-Base interactions energy: -309.012 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.840 local terms energy: -143.301933 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -42.428 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: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -427.076140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.076140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.272282 (E_RNA) where: Base-Base interactions energy: -297.595 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.863 local terms energy: -133.814181 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 5.196 (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: 248 Temperature: 1.300000 Total energy: -409.023336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.023336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.551186 (E_RNA) where: Base-Base interactions energy: -297.248 where: short stacking energy: -122.874 Base-Backbone interact. energy: -0.371 local terms energy: -118.931980 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -378.497011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.497011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.454535 (E_RNA) where: Base-Base interactions energy: -274.744 where: short stacking energy: -105.261 Base-Backbone interact. energy: -1.707 local terms energy: -104.004303 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 1.958 (S_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: 249 Temperature: 0.900000 Total energy: -534.974453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.974453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674567 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.045 local terms energy: -159.333598 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -511.623234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.623234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.252331 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -133.677 Base-Backbone interact. energy: -1.181 local terms energy: -158.690899 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 4.629 (S_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: 249 Temperature: 1.000000 Total energy: -521.003173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.003173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.939541 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -154.625 Base-Backbone interact. energy: 0.001 local terms energy: -153.565214 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 5.936 (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: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -493.651930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.651930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.081413 (E_RNA) where: Base-Base interactions energy: -339.830 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.000 local terms energy: -159.251704 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -47.595 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -478.490535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.490535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373430 (E_RNA) where: Base-Base interactions energy: -335.016 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.269 local terms energy: -148.088647 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -480.789641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.789641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.246422 (E_RNA) where: Base-Base interactions energy: -337.633 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.058 local terms energy: -147.554502 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -45.215 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -432.191599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.191599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.521423 (E_RNA) where: Base-Base interactions energy: -304.373 where: short stacking energy: -124.317 Base-Backbone interact. energy: 1.335 local terms energy: -136.482962 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -433.722607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.722607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.588486 (E_RNA) where: Base-Base interactions energy: -301.975 where: short stacking energy: -119.518 Base-Backbone interact. energy: 0.275 local terms energy: -135.888396 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 3.866 (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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -434.044083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.044083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.881565 (E_RNA) where: Base-Base interactions energy: -303.565 where: short stacking energy: -125.336 Base-Backbone interact. energy: -1.983 local terms energy: -133.333417 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -33.272 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: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -355.246971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.246971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.014802 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -90.963 Base-Backbone interact. energy: -0.170 local terms energy: -113.856488 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 4.768 (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: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -537.163504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.163504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710267 (E_RNA) where: Base-Base interactions energy: -390.938 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.087 local terms energy: -152.685630 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -41.630 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: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -499.038882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.038882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.748102 (E_RNA) where: Base-Base interactions energy: -352.837 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.179 local terms energy: -153.732890 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -41.734 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -506.626386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.626386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.805654 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -156.130 Base-Backbone interact. energy: -0.004 local terms energy: -155.290295 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 6.179 (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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -499.610694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.610694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.750695 (E_RNA) where: Base-Base interactions energy: -355.438 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.170 local terms energy: -149.142701 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -478.074516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.074516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.511314 (E_RNA) where: Base-Base interactions energy: -343.046 where: short stacking energy: -150.625 Base-Backbone interact. energy: -0.134 local terms energy: -140.331257 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -44.117 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -499.209171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.209171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.940104 (E_RNA) where: Base-Base interactions energy: -349.567 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.112 local terms energy: -158.260708 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 8.731 (S_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: 250 Temperature: 1.200000 Total energy: -460.459449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.459449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.185986 (E_RNA) where: Base-Base interactions energy: -328.226 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.137 local terms energy: -136.822863 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -38.436 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -449.298703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.298703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.893202 (E_RNA) where: Base-Base interactions energy: -320.358 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.391 local terms energy: -134.144148 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -31.957 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -444.494302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.494302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.903761 (E_RNA) where: Base-Base interactions energy: -309.566 where: short stacking energy: -130.594 Base-Backbone interact. energy: -0.098 local terms energy: -140.239678 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -43.990 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -377.083833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.083833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.458851 (E_RNA) where: Base-Base interactions energy: -257.749 where: short stacking energy: -92.110 Base-Backbone interact. energy: -0.446 local terms energy: -121.263809 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -536.225481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.225481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.462876 (E_RNA) where: Base-Base interactions energy: -380.765 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.199 local terms energy: -160.499032 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.600 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -517.152451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.152451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.044812 (E_RNA) where: Base-Base interactions energy: -357.687 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.103 local terms energy: -163.254419 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 3.892 (S_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: 251 Temperature: 1.000000 Total energy: -482.632392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.632392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.952969 (E_RNA) where: Base-Base interactions energy: -340.032 where: short stacking energy: -133.858 Base-Backbone interact. energy: -0.638 local terms energy: -147.283397 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -512.731650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.731650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449089 (E_RNA) where: Base-Base interactions energy: -360.730 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.712 local terms energy: -157.006822 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 5.717 (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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -498.095773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.095773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.630564 (E_RNA) where: Base-Base interactions energy: -353.509 where: short stacking energy: -158.700 Base-Backbone interact. energy: 1.230 local terms energy: -152.352484 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -42.697 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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -467.866463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.866463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.074228 (E_RNA) where: Base-Base interactions energy: -336.639 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.151 local terms energy: -135.284412 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -456.104609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.104609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.834405 (E_RNA) where: Base-Base interactions energy: -323.609 where: short stacking energy: -135.478 Base-Backbone interact. energy: -0.057 local terms energy: -139.168472 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -39.313 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: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -457.838063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.838063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.765246 (E_RNA) where: Base-Base interactions energy: -324.856 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.071 local terms energy: -140.837389 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 7.927 (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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -417.809944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.809944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.706582 (E_RNA) where: Base-Base interactions energy: -302.423 where: short stacking energy: -129.957 Base-Backbone interact. energy: -0.210 local terms energy: -123.073567 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 7.897 (S_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: 251 Temperature: 1.350000 Total energy: -361.262994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.262994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.231533 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.423 local terms energy: -109.873847 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 1.969 (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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -536.608756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754820 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.340 local terms energy: -165.270199 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 8.146 (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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -535.924493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.924493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.080513 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.067 local terms energy: -163.740218 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -44.994 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -503.656163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.656163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.062850 (E_RNA) where: Base-Base interactions energy: -356.739 where: short stacking energy: -148.725 Base-Backbone interact. energy: -2.126 local terms energy: -150.197184 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -40.767 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -511.320632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.746874 (E_RNA) where: Base-Base interactions energy: -355.214 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.781 local terms energy: -161.751600 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 6.426 (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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -497.531560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.531560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726074 (E_RNA) where: Base-Base interactions energy: -352.876 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.255 local terms energy: -150.595182 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -46.729 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: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -452.345495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.345495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.601022 (E_RNA) where: Base-Base interactions energy: -324.395 where: short stacking energy: -128.148 Base-Backbone interact. energy: -1.286 local terms energy: -135.919565 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 9.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -454.505964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.505964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.677507 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -135.176 Base-Backbone interact. energy: 0.082 local terms energy: -130.460714 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -439.021537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.021537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.980726 (E_RNA) where: Base-Base interactions energy: -309.187 where: short stacking energy: -123.319 Base-Backbone interact. energy: -0.209 local terms energy: -140.584793 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 10.959 (S_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: 252 Temperature: 1.300000 Total energy: -425.769517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.769517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.776379 (E_RNA) where: Base-Base interactions energy: -302.997 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.538 local terms energy: -129.241192 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -32.347 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -358.648498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.648498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.214783 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -93.535 Base-Backbone interact. energy: 0.197 local terms energy: -108.503188 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -10.931 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -537.170571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.170571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.237685 (E_RNA) where: Base-Base interactions energy: -379.854 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.459 local terms energy: -162.924799 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.935 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -515.949191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.949191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.267488 (E_RNA) where: Base-Base interactions energy: -365.829 where: short stacking energy: -152.410 Base-Backbone interact. energy: -0.062 local terms energy: -154.376143 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 4.318 (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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -514.155311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.897953 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -158.355 Base-Backbone interact. energy: -1.963 local terms energy: -158.600675 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.276 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -503.514079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.514079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.137059 (E_RNA) where: Base-Base interactions energy: -348.793 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.010 local terms energy: -159.333536 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -45.730 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: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -497.865805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.865805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478984 (E_RNA) where: Base-Base interactions energy: -354.982 where: short stacking energy: -146.154 Base-Backbone interact. energy: -0.002 local terms energy: -149.495727 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -48.960 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: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -466.842762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.842762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.959051 (E_RNA) where: Base-Base interactions energy: -316.754 where: short stacking energy: -141.963 Base-Backbone interact. energy: -0.003 local terms energy: -158.201998 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 8.116 (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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -446.085268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.085268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.207156 (E_RNA) where: Base-Base interactions energy: -329.421 where: short stacking energy: -129.247 Base-Backbone interact. energy: -1.909 local terms energy: -119.876838 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -28.873 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: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -416.836934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.836934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.685374 (E_RNA) where: Base-Base interactions energy: -305.251 where: short stacking energy: -125.110 Base-Backbone interact. energy: -0.126 local terms energy: -116.308569 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -27.054 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -423.944488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.944488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.455836 (E_RNA) where: Base-Base interactions energy: -307.453 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.352 local terms energy: -122.651108 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -33.046 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: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -349.139146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.697414 (E_RNA) where: Base-Base interactions energy: -242.484 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.935 local terms energy: -110.278593 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -544.131980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739373 (E_RNA) where: Base-Base interactions energy: -381.501 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.743 local terms energy: -168.495629 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 6.607 (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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -527.011429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.011429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192987 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.086 local terms energy: -159.465680 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -510.009158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.009158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.045525 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.192 local terms energy: -162.451474 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -507.171787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.171787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.116981 (E_RNA) where: Base-Base interactions energy: -370.119 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.404 local terms energy: -142.593706 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 5.945 (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: 254 Temperature: 1.100000 Total energy: -466.857885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.539985 (E_RNA) where: Base-Base interactions energy: -325.361 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.541 local terms energy: -147.637857 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -37.910 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -471.415481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.415481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.737994 (E_RNA) where: Base-Base interactions energy: -325.773 where: short stacking energy: -136.203 Base-Backbone interact. energy: -0.122 local terms energy: -151.843030 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -455.888532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.888532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.532229 (E_RNA) where: Base-Base interactions energy: -322.912 where: short stacking energy: -131.374 Base-Backbone interact. energy: -1.721 local terms energy: -134.899101 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -393.311493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.311493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.192584 (E_RNA) where: Base-Base interactions energy: -287.029 where: short stacking energy: -121.868 Base-Backbone interact. energy: -0.402 local terms energy: -111.760999 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -28.597 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -396.760836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.760836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.740994 (E_RNA) where: Base-Base interactions energy: -283.563 where: short stacking energy: -109.349 Base-Backbone interact. energy: -1.121 local terms energy: -113.056710 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -358.371587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.371587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.101180 (E_RNA) where: Base-Base interactions energy: -258.958 where: short stacking energy: -111.642 Base-Backbone interact. energy: -0.189 local terms energy: -102.954488 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -16.255 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -534.573017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.573017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.168789 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.197 local terms energy: -164.015793 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -45.670 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: 255 Temperature: 0.950000 Total energy: -537.316309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.316309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329357 (E_RNA) where: Base-Base interactions energy: -378.600 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.005 local terms energy: -165.723925 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -53.972 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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -512.293513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.293513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.445352 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.003 local terms energy: -141.148927 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -48.739 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -487.408118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.550084 (E_RNA) where: Base-Base interactions energy: -337.879 where: short stacking energy: -140.152 Base-Backbone interact. energy: -1.686 local terms energy: -155.985870 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -468.866202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.866202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.077991 (E_RNA) where: Base-Base interactions energy: -309.573 where: short stacking energy: -139.702 Base-Backbone interact. energy: -1.077 local terms energy: -166.427522 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 8.212 (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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -467.346924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.346924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.857597 (E_RNA) where: Base-Base interactions energy: -331.406 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.423 local terms energy: -141.029109 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -448.533814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.533814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.983555 (E_RNA) where: Base-Base interactions energy: -310.918 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.127 local terms energy: -146.939272 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 9.450 (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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -394.578392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.578392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.914556 (E_RNA) where: Base-Base interactions energy: -287.966 where: short stacking energy: -117.787 Base-Backbone interact. energy: -0.161 local terms energy: -110.787791 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -385.508583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.508583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.220730 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.302 local terms energy: -143.554547 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -30.277 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -363.094824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.094824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.675138 (E_RNA) where: Base-Base interactions energy: -248.640 where: short stacking energy: -94.013 Base-Backbone interact. energy: -0.847 local terms energy: -116.188126 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -25.874 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -537.392173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.392173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.837718 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -152.460 Base-Backbone interact. energy: -0.244 local terms energy: -154.684811 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -43.629 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: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -522.774810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.774810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.906340 (E_RNA) where: Base-Base interactions energy: -359.453 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.644 local terms energy: -168.808995 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -522.568226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.568226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.058333 (E_RNA) where: Base-Base interactions energy: -367.337 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.129 local terms energy: -162.592085 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 7.490 (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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -476.519016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.519016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.260039 (E_RNA) where: Base-Base interactions energy: -339.975 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.582 local terms energy: -143.703472 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -37.397 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -461.051034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.051034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.412207 (E_RNA) where: Base-Base interactions energy: -330.711 where: short stacking energy: -148.093 Base-Backbone interact. energy: -0.714 local terms energy: -133.987380 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -36.299 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -458.613636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.613636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.184651 (E_RNA) where: Base-Base interactions energy: -330.521 where: short stacking energy: -137.015 Base-Backbone interact. energy: 1.895 local terms energy: -136.558228 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. 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: -448.012450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.012450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.436766 (E_RNA) where: Base-Base interactions energy: -338.280 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.918 local terms energy: -112.238724 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -31.586 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -391.907828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.590582 (E_RNA) where: Base-Base interactions energy: -277.132 where: short stacking energy: -111.047 Base-Backbone interact. energy: 2.157 local terms energy: -127.615048 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 10.683 (S_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: -378.626399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.626399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205138 (E_RNA) where: Base-Base interactions energy: -272.783 where: short stacking energy: -120.354 Base-Backbone interact. energy: 0.491 local terms energy: -108.913046 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -23.887 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -402.154739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.154739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.856313 (E_RNA) where: Base-Base interactions energy: -277.327 where: short stacking energy: -112.416 Base-Backbone interact. energy: -0.089 local terms energy: -128.440266 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -33.222 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: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -535.639229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.639229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882863 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.467 local terms energy: -155.308691 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -48.511 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -518.921002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.921002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.704912 (E_RNA) where: Base-Base interactions energy: -355.524 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.105 local terms energy: -167.076192 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 3.784 (S_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: 257 Temperature: 1.000000 Total energy: -521.320712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.320712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.579961 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.179 local terms energy: -159.369523 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -480.051877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.051877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.212192 (E_RNA) where: Base-Base interactions energy: -326.768 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.019 local terms energy: -159.425533 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -489.241098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.241098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.800328 (E_RNA) where: Base-Base interactions energy: -345.778 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.608 local terms energy: -150.414657 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 7.559 (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: 257 Temperature: 1.150000 Total energy: -484.562919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.562919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.407094 (E_RNA) where: Base-Base interactions energy: -346.767 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.018 local terms energy: -142.621982 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -472.005601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.005601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.213412 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -143.983 Base-Backbone interact. energy: -0.482 local terms energy: -147.812084 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -41.957 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: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -401.583625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.583625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.581892 (E_RNA) where: Base-Base interactions energy: -276.223 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.849 local terms energy: -126.509947 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 1.998 (S_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: 257 Temperature: 1.300000 Total energy: -380.427804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.427804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.557689 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -111.572 Base-Backbone interact. energy: 0.727 local terms energy: -123.863674 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -30.375 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -381.212351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.212351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837322 (E_RNA) where: Base-Base interactions energy: -267.112 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.410 local terms energy: -115.315453 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -541.522798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.522798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818741 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.108 local terms energy: -164.937121 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.202 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -524.023659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.386278 (E_RNA) where: Base-Base interactions energy: -360.985 where: short stacking energy: -161.461 Base-Backbone interact. energy: 0.663 local terms energy: -171.064676 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -529.216167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842722 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.760 local terms energy: -149.257845 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -48.723 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -516.890213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.890213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079667 (E_RNA) where: Base-Base interactions energy: -366.297 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.006 local terms energy: -155.775811 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.382 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -497.895947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.895947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.566831 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -150.250 Base-Backbone interact. energy: 1.123 local terms energy: -153.680147 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -43.812 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -468.235989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.235989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.781097 (E_RNA) where: Base-Base interactions energy: -339.708 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.245 local terms energy: -135.827655 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -38.634 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -456.877331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.877331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.953979 (E_RNA) where: Base-Base interactions energy: -338.693 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.080 local terms energy: -124.180836 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -381.769036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.769036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.080121 (E_RNA) where: Base-Base interactions energy: -256.399 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.179 local terms energy: -127.502068 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -26.246 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -426.599256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.599256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.723083 (E_RNA) where: Base-Base interactions energy: -302.028 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.626 local terms energy: -131.069142 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -388.674231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.674231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.232011 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.829 local terms energy: -134.330639 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -540.570937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.120658 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.142 local terms energy: -157.790186 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -532.917073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.917073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778218 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.489 local terms energy: -158.727478 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -536.176004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.176004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.030026 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.254 local terms energy: -152.562696 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -45.104 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -507.465816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.505712 (E_RNA) where: Base-Base interactions energy: -364.933 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.155 local terms energy: -149.416886 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -40.395 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: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -488.345434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.345434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.530857 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -137.403 Base-Backbone interact. energy: 0.759 local terms energy: -148.552031 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -455.308206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.308206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.750353 (E_RNA) where: Base-Base interactions energy: -305.415 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.500 local terms energy: -156.835397 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -419.275868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.275868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.646440 (E_RNA) where: Base-Base interactions energy: -307.265 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.309 local terms energy: -122.072063 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 10.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -402.200475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.200475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.612571 (E_RNA) where: Base-Base interactions energy: -284.811 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.875 local terms energy: -118.926903 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -22.607 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -386.524686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.524686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.385137 (E_RNA) where: Base-Base interactions energy: -270.654 where: short stacking energy: -116.041 Base-Backbone interact. energy: 0.615 local terms energy: -119.345866 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 2.860 (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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -350.903129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.067272 (E_RNA) where: Base-Base interactions energy: -244.009 where: short stacking energy: -113.134 Base-Backbone interact. energy: -0.409 local terms energy: -110.648480 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -537.734482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.734482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.719342 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.799 local terms energy: -168.648402 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -47.651 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -532.182501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.182501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.167868 (E_RNA) where: Base-Base interactions energy: -377.390 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.156 local terms energy: -160.621396 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 5.985 (S_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: 260 Temperature: 1.000000 Total energy: -516.846582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.846582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.844773 (E_RNA) where: Base-Base interactions energy: -355.808 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.391 local terms energy: -164.645540 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 3.998 (S_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: 260 Temperature: 1.050000 Total energy: -506.158181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.158181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.544116 (E_RNA) where: Base-Base interactions energy: -347.350 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.025 local terms energy: -165.168924 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.938 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -504.771956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.571996 (E_RNA) where: Base-Base interactions energy: -367.168 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.034 local terms energy: -143.369466 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -45.472 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -461.017013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.017013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.290626 (E_RNA) where: Base-Base interactions energy: -324.861 where: short stacking energy: -152.451 Base-Backbone interact. energy: -1.026 local terms energy: -143.402890 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -43.537 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -431.216614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.216614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.886360 (E_RNA) where: Base-Base interactions energy: -291.862 where: short stacking energy: -118.381 Base-Backbone interact. energy: -1.505 local terms energy: -139.519521 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 1.670 (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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -426.490882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.490882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.944178 (E_RNA) where: Base-Base interactions energy: -310.570 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.315 local terms energy: -124.059170 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -38.156 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -359.748321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.748321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.967509 (E_RNA) where: Base-Base interactions energy: -249.668 where: short stacking energy: -97.426 Base-Backbone interact. energy: -0.060 local terms energy: -114.239890 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -20.247 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -357.631005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.631005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.377966 (E_RNA) where: Base-Base interactions energy: -246.538 where: short stacking energy: -96.982 Base-Backbone interact. energy: 0.302 local terms energy: -118.141597 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -549.763032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.763032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.772022 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.193 local terms energy: -171.329651 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.723 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -538.319476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.319476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581200 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.021 local terms energy: -162.924860 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -46.531 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -520.476209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.476209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.401780 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.824 local terms energy: -147.227936 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -44.879 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -511.575661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.575661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.050386 (E_RNA) where: Base-Base interactions energy: -356.809 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.093 local terms energy: -161.148114 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -48.934 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -489.704270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.704270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.136864 (E_RNA) where: Base-Base interactions energy: -342.190 where: short stacking energy: -137.119 Base-Backbone interact. energy: -0.261 local terms energy: -150.686519 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 3.433 (S_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: 261 Temperature: 1.150000 Total energy: -460.238763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.238763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.090791 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.188 local terms energy: -139.731397 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -450.466213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.466213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.993601 (E_RNA) where: Base-Base interactions energy: -313.652 where: short stacking energy: -134.052 Base-Backbone interact. energy: -1.116 local terms energy: -143.225606 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -391.576950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.576950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.128335 (E_RNA) where: Base-Base interactions energy: -278.973 where: short stacking energy: -106.744 Base-Backbone interact. energy: -0.285 local terms energy: -116.870494 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -24.782 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -349.202236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.202236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.715877 (E_RNA) where: Base-Base interactions energy: -243.652 where: short stacking energy: -93.365 Base-Backbone interact. energy: -1.435 local terms energy: -108.628615 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -337.560311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.560311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.927538 (E_RNA) where: Base-Base interactions energy: -240.085 where: short stacking energy: -91.029 Base-Backbone interact. energy: 0.461 local terms energy: -101.303123 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -15.762 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: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -538.480725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.480725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.487277 (E_RNA) where: Base-Base interactions energy: -372.215 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.748 local terms energy: -171.523776 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -50.070 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: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -530.881741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.881741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579264 (E_RNA) where: Base-Base interactions energy: -377.703 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.690 local terms energy: -157.185867 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -45.392 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -511.846590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.846590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.688224 (E_RNA) where: Base-Base interactions energy: -355.867 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.242 local terms energy: -161.579175 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 5.842 (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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -508.838276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.838276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.523546 (E_RNA) where: Base-Base interactions energy: -353.242 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.046 local terms energy: -162.235849 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -490.104163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.104163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.668003 (E_RNA) where: Base-Base interactions energy: -347.877 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.706 local terms energy: -148.084391 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -41.407 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -453.598778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.598778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.830837 (E_RNA) where: Base-Base interactions energy: -320.059 where: short stacking energy: -136.650 Base-Backbone interact. energy: 0.316 local terms energy: -143.088149 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 9.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -455.659375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.659375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.244049 (E_RNA) where: Base-Base interactions energy: -323.009 where: short stacking energy: -130.958 Base-Backbone interact. energy: -1.481 local terms energy: -138.754416 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 7.585 (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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -402.197270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.197270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.812761 (E_RNA) where: Base-Base interactions energy: -278.399 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.063 local terms energy: -126.351053 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 2.615 (S_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: -362.375272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.094068 (E_RNA) where: Base-Base interactions energy: -256.893 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.839 local terms energy: -109.362562 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 4.719 (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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -350.077741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.077741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.500000 (E_RNA) where: Base-Base interactions energy: -249.593 where: short stacking energy: -109.477 Base-Backbone interact. energy: -0.393 local terms energy: -102.513935 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -22.206 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: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -535.521680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.521680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427491 (E_RNA) where: Base-Base interactions energy: -390.490 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.250 local terms energy: -148.687866 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 3.906 (S_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: 263 Temperature: 0.950000 Total energy: -500.323236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.323236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.982877 (E_RNA) where: Base-Base interactions energy: -345.980 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.113 local terms energy: -160.889365 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -47.007 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: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -491.625574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.625574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.532393 (E_RNA) where: Base-Base interactions energy: -359.404 where: short stacking energy: -151.617 Base-Backbone interact. energy: 0.889 local terms energy: -138.018151 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -40.114 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -479.480067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.480067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.768283 (E_RNA) where: Base-Base interactions energy: -331.685 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.522 local terms energy: -150.560823 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -476.095861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.095861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.908136 (E_RNA) where: Base-Base interactions energy: -336.561 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.111 local terms energy: -146.235225 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -40.755 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -467.819138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.819138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.820889 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.804 local terms energy: -140.122930 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -39.734 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -454.651497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.651497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.804277 (E_RNA) where: Base-Base interactions energy: -316.563 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.128 local terms energy: -144.113019 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -37.218 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -398.261652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.261652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.854692 (E_RNA) where: Base-Base interactions energy: -286.605 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.099 local terms energy: -121.150747 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -364.814450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.513335 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -110.179 Base-Backbone interact. energy: 1.728 local terms energy: -125.245255 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 3.699 (S_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: 263 Temperature: 1.350000 Total energy: -360.641823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.641823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.994591 (E_RNA) where: Base-Base interactions energy: -247.393 where: short stacking energy: -107.855 Base-Backbone interact. energy: -2.281 local terms energy: -115.319889 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -22.819 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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -533.218461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.218461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.702943 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.005 local terms energy: -159.625937 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 6.484 (S_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: 264 Temperature: 0.950000 Total energy: -531.597506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.597506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241704 (E_RNA) where: Base-Base interactions energy: -382.216 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.703 local terms energy: -154.322453 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -486.626308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.626308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.237944 (E_RNA) where: Base-Base interactions energy: -336.932 where: short stacking energy: -148.098 Base-Backbone interact. energy: -1.330 local terms energy: -152.975553 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 4.612 (S_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: 264 Temperature: 1.050000 Total energy: -510.413774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.413774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.622963 (E_RNA) where: Base-Base interactions energy: -351.102 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.307 local terms energy: -166.213562 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -497.011554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.011554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.060004 (E_RNA) where: Base-Base interactions energy: -348.666 where: short stacking energy: -147.989 Base-Backbone interact. energy: -1.007 local terms energy: -153.387143 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -42.797 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: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -459.464385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.464385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.636588 (E_RNA) where: Base-Base interactions energy: -323.970 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.031 local terms energy: -141.634764 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -453.854629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.854629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.818062 (E_RNA) where: Base-Base interactions energy: -322.425 where: short stacking energy: -136.135 Base-Backbone interact. energy: -0.347 local terms energy: -139.046233 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -427.877417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.877417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.777310 (E_RNA) where: Base-Base interactions energy: -316.798 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.044 local terms energy: -117.934671 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 6.900 (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: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -386.388393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.388393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.642442 (E_RNA) where: Base-Base interactions energy: -261.024 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.156 local terms energy: -128.461873 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -337.438539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.438539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.628480 (E_RNA) where: Base-Base interactions energy: -229.771 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.273 local terms energy: -113.584498 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -27.703 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -528.136164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.136164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.510988 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.006 local terms energy: -165.275739 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -523.135877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.135877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824386 (E_RNA) where: Base-Base interactions energy: -376.442 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.819 local terms energy: -152.563160 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -42.208 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -497.995239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.995239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544468 (E_RNA) where: Base-Base interactions energy: -337.235 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.102 local terms energy: -165.207466 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 4.549 (S_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: 265 Temperature: 1.050000 Total energy: -505.872827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.872827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.711757 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.089 local terms energy: -147.096348 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -493.032756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.032756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.484059 (E_RNA) where: Base-Base interactions energy: -350.501 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.663 local terms energy: -146.320078 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.003 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -448.932052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.932052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.317209 (E_RNA) where: Base-Base interactions energy: -309.741 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.081 local terms energy: -143.495629 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -34.369 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: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -454.031026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.031026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.431697 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.252 local terms energy: -140.108453 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -428.006145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.006145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.570133 (E_RNA) where: Base-Base interactions energy: -292.928 where: short stacking energy: -125.254 Base-Backbone interact. energy: -0.498 local terms energy: -142.143659 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -383.742845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.742845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590693 (E_RNA) where: Base-Base interactions energy: -265.871 where: short stacking energy: -113.031 Base-Backbone interact. energy: 1.407 local terms energy: -121.125825 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 1.848 (S_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: -328.434818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.434818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.860530 (E_RNA) where: Base-Base interactions energy: -232.564 where: short stacking energy: -88.816 Base-Backbone interact. energy: -1.036 local terms energy: -96.260279 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: 0.232 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -539.050992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.050992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195708 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.646 local terms energy: -157.180890 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -47.965 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: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -541.629672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.629672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.596537 (E_RNA) where: Base-Base interactions energy: -383.475 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.543 local terms energy: -162.578228 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.312 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: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -523.428124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.428124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.712514 (E_RNA) where: Base-Base interactions energy: -365.862 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.190 local terms energy: -162.660170 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -474.011601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.056222 (E_RNA) where: Base-Base interactions energy: -336.464 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.139 local terms energy: -145.453754 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -460.125845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.125845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.999510 (E_RNA) where: Base-Base interactions energy: -328.018 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.018 local terms energy: -139.963866 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 7.874 (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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -487.948183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.948183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.897332 (E_RNA) where: Base-Base interactions energy: -345.404 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.247 local terms energy: -148.246088 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -447.087103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.087103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.944985 (E_RNA) where: Base-Base interactions energy: -313.687 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.068 local terms energy: -140.189959 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -41.368 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -446.441228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.441228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.820779 (E_RNA) where: Base-Base interactions energy: -304.250 where: short stacking energy: -123.704 Base-Backbone interact. energy: -0.039 local terms energy: -146.532478 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -41.837 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: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -390.138728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.138728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.037779 (E_RNA) where: Base-Base interactions energy: -284.542 where: short stacking energy: -120.719 Base-Backbone interact. energy: 0.899 local terms energy: -107.394637 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -361.057741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.057741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.506532 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -101.645 Base-Backbone interact. energy: -1.262 local terms energy: -103.906369 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -24.551 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -532.570101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.570101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.814426 (E_RNA) where: Base-Base interactions energy: -373.494 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.694 local terms energy: -163.626974 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -46.059 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -527.825234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.825234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.893432 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.005 local terms energy: -167.442396 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -54.596 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -520.840984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.840984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.808950 (E_RNA) where: Base-Base interactions energy: -370.230 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.569 local terms energy: -156.010044 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -46.914 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -486.031383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.031383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.589803 (E_RNA) where: Base-Base interactions energy: -351.119 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.065 local terms energy: -141.406094 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -41.106 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -483.174541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.174541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.974671 (E_RNA) where: Base-Base interactions energy: -343.101 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.380 local terms energy: -146.493620 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -44.483 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: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -458.614808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.614808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.771210 (E_RNA) where: Base-Base interactions energy: -328.547 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.202 local terms energy: -137.022231 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -40.979 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -448.209435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.209435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.801992 (E_RNA) where: Base-Base interactions energy: -314.041 where: short stacking energy: -129.411 Base-Backbone interact. energy: -0.095 local terms energy: -140.666154 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -33.009 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -425.813735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.813735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.494335 (E_RNA) where: Base-Base interactions energy: -301.212 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.610 local terms energy: -129.672926 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -39.086 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -404.884508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.884508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.894959 (E_RNA) where: Base-Base interactions energy: -285.526 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.164 local terms energy: -122.204512 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 3.010 (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: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -344.752829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.752829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.853417 (E_RNA) where: Base-Base interactions energy: -244.019 where: short stacking energy: -101.983 Base-Backbone interact. energy: -0.660 local terms energy: -104.174156 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -537.555808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.555808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.809086 (E_RNA) where: Base-Base interactions energy: -388.530 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.830 local terms energy: -153.449600 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -40.110 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -520.365568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.365568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.743241 (E_RNA) where: Base-Base interactions energy: -365.950 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.002 local terms energy: -159.790451 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 5.378 (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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -518.588971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.588971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.707152 (E_RNA) where: Base-Base interactions energy: -368.146 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.199 local terms energy: -154.362655 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 4.118 (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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -474.322331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.322331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.239397 (E_RNA) where: Base-Base interactions energy: -340.085 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.108 local terms energy: -138.045837 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 3.917 (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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -478.931286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.931286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.902434 (E_RNA) where: Base-Base interactions energy: -342.351 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.083 local terms energy: -143.467864 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -42.511 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -475.989918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.332888 (E_RNA) where: Base-Base interactions energy: -345.116 where: short stacking energy: -141.606 Base-Backbone interact. energy: -1.728 local terms energy: -133.488678 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -38.222 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -452.677541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.677541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.921336 (E_RNA) where: Base-Base interactions energy: -320.478 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.113 local terms energy: -139.330921 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -39.489 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -451.663379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.663379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.072624 (E_RNA) where: Base-Base interactions energy: -323.969 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.926 local terms energy: -131.177017 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -374.136304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.136304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.916259 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.771 local terms energy: -119.444966 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -332.764806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.764806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.804180 (E_RNA) where: Base-Base interactions energy: -232.574 where: short stacking energy: -86.303 Base-Backbone interact. energy: -0.141 local terms energy: -102.089740 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -11.392 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -535.471829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.471829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696556 (E_RNA) where: Base-Base interactions energy: -374.595 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.958 local terms energy: -166.144293 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -42.775 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: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -533.052334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.052334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195321 (E_RNA) where: Base-Base interactions energy: -372.482 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.506 local terms energy: -166.206845 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -50.599 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: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -514.035240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.459359 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -140.094 Base-Backbone interact. energy: -0.056 local terms energy: -155.964731 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -40.034 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: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -498.086363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.086363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.403648 (E_RNA) where: Base-Base interactions energy: -351.593 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.021 local terms energy: -153.789893 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 7.317 (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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -496.191270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.191270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.823357 (E_RNA) where: Base-Base interactions energy: -352.055 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.796 local terms energy: -148.971784 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -487.249090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.249090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.216537 (E_RNA) where: Base-Base interactions energy: -343.210 where: short stacking energy: -138.939 Base-Backbone interact. energy: -0.505 local terms energy: -149.500695 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -39.838 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -453.772191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.772191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.203837 (E_RNA) where: Base-Base interactions energy: -320.790 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.434 local terms energy: -138.979977 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -41.856 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -430.237594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.237594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.043507 (E_RNA) where: Base-Base interactions energy: -299.100 where: short stacking energy: -128.039 Base-Backbone interact. energy: -0.325 local terms energy: -134.618242 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -399.107929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.107929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.344406 (E_RNA) where: Base-Base interactions energy: -276.354 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.918 local terms energy: -124.072399 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -335.902596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.902596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.053626 (E_RNA) where: Base-Base interactions energy: -225.410 where: short stacking energy: -98.000 Base-Backbone interact. energy: -1.379 local terms energy: -114.264741 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -22.690 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -541.725970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.725970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450505 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.162 local terms energy: -162.382597 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 6.725 (S_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: 270 Temperature: 0.950000 Total energy: -532.030503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502498 (E_RNA) where: Base-Base interactions energy: -381.934 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.076 local terms energy: -154.491858 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. 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: -508.946219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.946219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.398452 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -149.550 Base-Backbone interact. energy: -0.518 local terms energy: -160.478735 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -45.840 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: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -493.812556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.812556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.707561 (E_RNA) where: Base-Base interactions energy: -354.204 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.160 local terms energy: -145.343203 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -43.356 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -490.823119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.849423 (E_RNA) where: Base-Base interactions energy: -339.112 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.095 local terms energy: -154.641821 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -479.651965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.651965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.004664 (E_RNA) where: Base-Base interactions energy: -343.016 where: short stacking energy: -134.095 Base-Backbone interact. energy: 4.896 local terms energy: -147.883891 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -45.960 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: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -447.397666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.397666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.643089 (E_RNA) where: Base-Base interactions energy: -319.188 where: short stacking energy: -118.157 Base-Backbone interact. energy: -0.163 local terms energy: -130.291920 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -43.840 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -427.226050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.226050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.434334 (E_RNA) where: Base-Base interactions energy: -313.084 where: short stacking energy: -135.869 Base-Backbone interact. energy: -0.212 local terms energy: -121.138325 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -32.020 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: 270 Temperature: 1.300000 Total energy: -422.540345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.540345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.418008 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -118.583 Base-Backbone interact. energy: -1.057 local terms energy: -114.009449 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 7.878 (S_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: -349.962633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.962633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.499197 (E_RNA) where: Base-Base interactions energy: -247.860 where: short stacking energy: -107.133 Base-Backbone interact. energy: -0.559 local terms energy: -104.079908 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -541.786812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.786812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.547334 (E_RNA) where: Base-Base interactions energy: -387.098 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.143 local terms energy: -161.306291 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -46.212 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -533.376818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.376818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.871708 (E_RNA) where: Base-Base interactions energy: -386.031 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.162 local terms energy: -151.679192 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -516.400527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.368696 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.565 local terms energy: -155.340466 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 3.968 (S_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: 271 Temperature: 1.050000 Total energy: -482.515629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.515629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.290803 (E_RNA) where: Base-Base interactions energy: -336.308 where: short stacking energy: -137.941 Base-Backbone interact. energy: -1.253 local terms energy: -154.729854 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -491.838244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.838244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.961208 (E_RNA) where: Base-Base interactions energy: -341.839 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.169 local terms energy: -154.952910 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -471.926372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.926372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.822267 (E_RNA) where: Base-Base interactions energy: -325.360 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.363 local terms energy: -149.099787 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 2.896 (S_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: 271 Temperature: 1.200000 Total energy: -447.412072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.412072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.297351 (E_RNA) where: Base-Base interactions energy: -310.690 where: short stacking energy: -136.459 Base-Backbone interact. energy: -0.218 local terms energy: -143.389921 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -42.005 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -416.262255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.262255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.914821 (E_RNA) where: Base-Base interactions energy: -298.024 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.722 local terms energy: -129.168840 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 11.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -423.144698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.144698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.499887 (E_RNA) where: Base-Base interactions energy: -320.416 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.175 local terms energy: -107.909293 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -32.651 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: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -361.376150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.709974 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -94.733 Base-Backbone interact. energy: -1.225 local terms energy: -130.235902 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -543.703485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.221023 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -141.738 Base-Backbone interact. energy: 0.044 local terms energy: -158.840568 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -40.403 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: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -533.692113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.692113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.940890 (E_RNA) where: Base-Base interactions energy: -384.735 where: short stacking energy: -150.565 Base-Backbone interact. energy: 0.731 local terms energy: -154.936901 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -507.770863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.770863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141467 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.164 local terms energy: -149.301657 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 6.371 (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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -505.116701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.116701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.792303 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.248 local terms energy: -146.457118 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -40.556 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -489.301679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.301679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.130758 (E_RNA) where: Base-Base interactions energy: -348.736 where: short stacking energy: -149.159 Base-Backbone interact. energy: 0.746 local terms energy: -146.141065 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -464.695117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.695117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.790596 (E_RNA) where: Base-Base interactions energy: -326.133 where: short stacking energy: -137.446 Base-Backbone interact. energy: -1.175 local terms energy: -144.482489 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -40.540 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -477.281645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.745555 (E_RNA) where: Base-Base interactions energy: -341.520 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.197 local terms energy: -141.027842 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 5.464 (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: 272 Temperature: 1.250000 Total energy: -404.234082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.234082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.139497 (E_RNA) where: Base-Base interactions energy: -279.487 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.067 local terms energy: -126.585735 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 1.905 (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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -438.507549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.507549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.868706 (E_RNA) where: Base-Base interactions energy: -309.734 where: short stacking energy: -127.170 Base-Backbone interact. energy: -0.781 local terms energy: -137.354069 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -362.544868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.544868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.157791 (E_RNA) where: Base-Base interactions energy: -249.323 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.219 local terms energy: -116.615632 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -31.911 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: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -535.024837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.866940 (E_RNA) where: Base-Base interactions energy: -376.480 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.172 local terms energy: -163.214995 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 4.842 (S_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: 273 Temperature: 0.950000 Total energy: -531.000477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.000477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267577 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.432 local terms energy: -163.963541 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 5.267 (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: 273 Temperature: 1.000000 Total energy: -517.954395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.954395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.233701 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.880 local terms energy: -161.971855 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -496.936546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.936546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.476369 (E_RNA) where: Base-Base interactions energy: -346.098 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.231 local terms energy: -157.147193 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -44.580 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -487.624566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.624566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.982392 (E_RNA) where: Base-Base interactions energy: -349.080 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.885 local terms energy: -143.017435 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -42.469 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -459.086434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.086434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921537 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.204 local terms energy: -150.865998 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -41.760 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -452.270121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.270121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.916147 (E_RNA) where: Base-Base interactions energy: -317.348 where: short stacking energy: -135.670 Base-Backbone interact. energy: -1.339 local terms energy: -142.228434 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -449.983853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.983853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.236935 (E_RNA) where: Base-Base interactions energy: -314.337 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.080 local terms energy: -140.819553 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -41.473 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -393.579968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.579968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.712268 (E_RNA) where: Base-Base interactions energy: -279.995 where: short stacking energy: -110.633 Base-Backbone interact. energy: -1.326 local terms energy: -116.392098 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -30.305 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: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -354.990174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.990174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.258849 (E_RNA) where: Base-Base interactions energy: -240.443 where: short stacking energy: -88.771 Base-Backbone interact. energy: -0.847 local terms energy: -116.969350 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -21.061 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: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -539.874363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.874363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.747712 (E_RNA) where: Base-Base interactions energy: -387.723 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.029 local terms energy: -158.996050 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -46.916 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: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -540.068600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.719879 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.309 local terms energy: -160.220520 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.690 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -493.433069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.433069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.945484 (E_RNA) where: Base-Base interactions energy: -344.787 where: short stacking energy: -144.674 Base-Backbone interact. energy: -0.821 local terms energy: -153.337965 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -41.025 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -517.463336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.463336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059332 (E_RNA) where: Base-Base interactions energy: -362.106 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.521 local terms energy: -162.431908 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -467.409802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.409802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.856047 (E_RNA) where: Base-Base interactions energy: -335.134 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.063 local terms energy: -137.659120 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -40.779 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: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -461.165527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.165527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.209212 (E_RNA) where: Base-Base interactions energy: -337.332 where: short stacking energy: -129.401 Base-Backbone interact. energy: 0.778 local terms energy: -129.654355 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -33.284 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -460.103356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.103356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.211011 (E_RNA) where: Base-Base interactions energy: -319.046 where: short stacking energy: -131.026 Base-Backbone interact. energy: 0.418 local terms energy: -147.583295 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -40.182 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -437.898528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.898528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.347909 (E_RNA) where: Base-Base interactions energy: -326.877 where: short stacking energy: -132.632 Base-Backbone interact. energy: 0.078 local terms energy: -118.548871 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -378.381825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.381825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.150489 (E_RNA) where: Base-Base interactions energy: -256.968 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.395 local terms energy: -123.787618 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -25.387 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -356.628900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.628900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.904662 (E_RNA) where: Base-Base interactions energy: -249.033 where: short stacking energy: -104.129 Base-Backbone interact. energy: -0.151 local terms energy: -112.720801 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -24.988 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -548.121080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.121080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229385 (E_RNA) where: Base-Base interactions energy: -390.548 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.121 local terms energy: -164.560710 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -44.160 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: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -499.772232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.772232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.950114 (E_RNA) where: Base-Base interactions energy: -357.841 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.499 local terms energy: -147.609688 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -38.343 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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -510.249216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.343992 (E_RNA) where: Base-Base interactions energy: -361.273 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.757 local terms energy: -155.314035 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -40.575 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: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -477.087866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.087866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.032039 (E_RNA) where: Base-Base interactions energy: -329.941 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.470 local terms energy: -153.620736 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -44.176 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: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -490.541568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.787459 (E_RNA) where: Base-Base interactions energy: -350.846 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.281 local terms energy: -144.660101 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -51.369 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -467.723405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.723405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.095491 (E_RNA) where: Base-Base interactions energy: -324.540 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.098 local terms energy: -149.457127 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -41.945 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: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -445.629557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.629557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.768788 (E_RNA) where: Base-Base interactions energy: -326.464 where: short stacking energy: -129.625 Base-Backbone interact. energy: -0.057 local terms energy: -124.247327 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -31.802 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -442.638666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.638666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.742419 (E_RNA) where: Base-Base interactions energy: -318.896 where: short stacking energy: -140.088 Base-Backbone interact. energy: -1.380 local terms energy: -128.466317 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -38.162 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: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -379.383054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.383054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.489295 (E_RNA) where: Base-Base interactions energy: -269.074 where: short stacking energy: -109.145 Base-Backbone interact. energy: 5.560 local terms energy: -119.974825 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -27.177 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -361.415048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.415048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.348732 (E_RNA) where: Base-Base interactions energy: -250.110 where: short stacking energy: -104.301 Base-Backbone interact. energy: -0.862 local terms energy: -116.376560 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -23.496 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: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -542.304783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.304783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168471 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.181 local terms energy: -163.564447 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 7.864 (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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -502.928230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.928230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.994429 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -149.548 Base-Backbone interact. energy: -1.764 local terms energy: -147.147477 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -505.568486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.568486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.136126 (E_RNA) where: Base-Base interactions energy: -361.316 where: short stacking energy: -153.341 Base-Backbone interact. energy: -1.240 local terms energy: -149.580606 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 6.568 (S_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: 276 Temperature: 1.050000 Total energy: -485.722485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.425573 (E_RNA) where: Base-Base interactions energy: -348.988 where: short stacking energy: -144.090 Base-Backbone interact. energy: -1.174 local terms energy: -142.263790 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -494.904436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.904436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.069644 (E_RNA) where: Base-Base interactions energy: -348.945 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.178 local terms energy: -149.947624 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -465.779688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.779688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.435182 (E_RNA) where: Base-Base interactions energy: -325.017 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.241 local terms energy: -147.176875 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 6.655 (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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -437.587570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.587570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.598373 (E_RNA) where: Base-Base interactions energy: -302.848 where: short stacking energy: -135.721 Base-Backbone interact. energy: -0.491 local terms energy: -139.259713 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -32.750 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -438.193489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.193489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.208178 (E_RNA) where: Base-Base interactions energy: -308.956 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.626 local terms energy: -136.625481 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -396.041536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.041536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.140370 (E_RNA) where: Base-Base interactions energy: -280.506 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.235 local terms energy: -117.398884 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -364.194350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.194350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.024533 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.484 local terms energy: -115.591519 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 3.830 (S_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: -535.341810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.223513 (E_RNA) where: Base-Base interactions energy: -373.495 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.079 local terms energy: -166.649592 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 4.882 (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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -526.671484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.387275 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -155.670 Base-Backbone interact. energy: 0.978 local terms energy: -165.279331 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -45.689 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: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -504.784563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.784563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.458231 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -151.500 Base-Backbone interact. energy: -1.230 local terms energy: -155.792367 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -45.637 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -516.703472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.703472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.848016 (E_RNA) where: Base-Base interactions energy: -360.978 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.820 local terms energy: -162.049894 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -500.716201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.716201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.097740 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.088 local terms energy: -149.238113 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. 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: -486.129445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.129445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.121765 (E_RNA) where: Base-Base interactions energy: -340.804 where: short stacking energy: -144.401 Base-Backbone interact. energy: -1.260 local terms energy: -149.058159 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 4.992 (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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -453.260689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.260689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.671690 (E_RNA) where: Base-Base interactions energy: -329.545 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.251 local terms energy: -126.875169 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 3.411 (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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -437.960575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.960575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.764677 (E_RNA) where: Base-Base interactions energy: -323.418 where: short stacking energy: -128.274 Base-Backbone interact. energy: 1.126 local terms energy: -123.472839 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 7.804 (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: 277 Temperature: 1.300000 Total energy: -417.973855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.973855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.693418 (E_RNA) where: Base-Base interactions energy: -278.224 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.441 local terms energy: -142.028368 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -37.470 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -365.843232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.843232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.655641 (E_RNA) where: Base-Base interactions energy: -250.066 where: short stacking energy: -102.230 Base-Backbone interact. energy: -0.508 local terms energy: -116.082072 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -525.622026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.622026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.247609 (E_RNA) where: Base-Base interactions energy: -363.658 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.571 local terms energy: -167.019322 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -48.937 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: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -528.688544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.688544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.617611 (E_RNA) where: Base-Base interactions energy: -384.419 where: short stacking energy: -147.721 Base-Backbone interact. energy: 0.560 local terms energy: -148.758632 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 3.929 (S_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: 278 Temperature: 1.000000 Total energy: -522.402554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.402554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.098710 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.681 local terms energy: -155.989531 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -47.270 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: 278 Temperature: 1.050000 Total energy: -515.683861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.683861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.421905 (E_RNA) where: Base-Base interactions energy: -364.924 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.143 local terms energy: -156.354790 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 5.738 (S_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: -496.316711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.316711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955079 (E_RNA) where: Base-Base interactions energy: -341.936 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.083 local terms energy: -161.935444 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. 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: -479.182825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.182825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.908782 (E_RNA) where: Base-Base interactions energy: -354.119 where: short stacking energy: -139.467 Base-Backbone interact. energy: 0.141 local terms energy: -130.930566 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -41.955 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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -442.405320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.405320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.472546 (E_RNA) where: Base-Base interactions energy: -305.907 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.625 local terms energy: -140.940400 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 5.067 (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: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -434.466730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.580676 (E_RNA) where: Base-Base interactions energy: -308.673 where: short stacking energy: -124.678 Base-Backbone interact. energy: -1.084 local terms energy: -129.823400 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -26.394 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -395.363132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.363132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.951388 (E_RNA) where: Base-Base interactions energy: -282.798 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.296 local terms energy: -113.857471 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 1.588 (S_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: 278 Temperature: 1.350000 Total energy: -350.529814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.529814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.486412 (E_RNA) where: Base-Base interactions energy: -230.305 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.637 local terms energy: -123.544100 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -538.725467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.725467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.854658 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.203 local terms energy: -173.642099 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -51.294 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -536.274075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.151656 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.596 local terms energy: -159.222819 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -47.956 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -510.506303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.506303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.054568 (E_RNA) where: Base-Base interactions energy: -357.591 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.375 local terms energy: -158.087987 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -46.647 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -511.329181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.329181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844174 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -160.326 Base-Backbone interact. energy: 0.780 local terms energy: -155.411455 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -46.541 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: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -501.493029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.493029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.332621 (E_RNA) where: Base-Base interactions energy: -355.527 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.009 local terms energy: -152.796516 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.544 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -455.551254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.551254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.009048 (E_RNA) where: Base-Base interactions energy: -325.565 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.939 local terms energy: -136.504827 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 7.458 (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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -466.697031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.697031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.234176 (E_RNA) where: Base-Base interactions energy: -330.278 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.482 local terms energy: -139.474243 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -35.245 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: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -434.967014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.967014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.239507 (E_RNA) where: Base-Base interactions energy: -295.667 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.237 local terms energy: -144.334755 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.752 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: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -403.299830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.299830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.598081 (E_RNA) where: Base-Base interactions energy: -275.023 where: short stacking energy: -107.488 Base-Backbone interact. energy: -0.695 local terms energy: -128.880354 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -358.439953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.439953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.743317 (E_RNA) where: Base-Base interactions energy: -243.342 where: short stacking energy: -105.404 Base-Backbone interact. energy: -0.419 local terms energy: -117.981522 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -547.703063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.734319 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.276 local terms energy: -156.822863 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -48.453 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: 280 Temperature: 0.950000 Total energy: -521.649599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.649599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.600411 (E_RNA) where: Base-Base interactions energy: -370.947 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.399 local terms energy: -156.254105 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -47.915 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: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -501.729540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.729540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.049567 (E_RNA) where: Base-Base interactions energy: -343.296 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.166 local terms energy: -163.587358 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 5.320 (S_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: 280 Temperature: 1.050000 Total energy: -479.501675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.501675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.197849 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.224 local terms energy: -139.456240 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -36.770 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -494.067547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.067547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.881655 (E_RNA) where: Base-Base interactions energy: -343.644 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.583 local terms energy: -155.654358 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -49.164 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: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -463.967643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.967643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.383706 (E_RNA) where: Base-Base interactions energy: -316.317 where: short stacking energy: -142.704 Base-Backbone interact. energy: -2.049 local terms energy: -152.017678 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -450.279272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.279272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.386476 (E_RNA) where: Base-Base interactions energy: -329.659 where: short stacking energy: -134.853 Base-Backbone interact. energy: 0.248 local terms energy: -126.975318 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -437.102595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.102595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.731165 (E_RNA) where: Base-Base interactions energy: -310.029 where: short stacking energy: -124.900 Base-Backbone interact. energy: -0.078 local terms energy: -132.623481 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -39.978 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: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -383.134344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.134344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.165177 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -97.733 Base-Backbone interact. energy: -1.165 local terms energy: -121.713428 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -18.542 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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -383.395958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.395958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.105466 (E_RNA) where: Base-Base interactions energy: -267.142 where: short stacking energy: -114.249 Base-Backbone interact. energy: -1.016 local terms energy: -116.947494 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -542.811917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.811917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.684270 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -152.522 Base-Backbone interact. energy: -1.196 local terms energy: -163.474329 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 4.872 (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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -535.447479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.447479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.884947 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.087 local terms energy: -160.049433 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -43.883 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: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -502.636463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.636463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.373689 (E_RNA) where: Base-Base interactions energy: -348.364 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.699 local terms energy: -158.310551 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -44.402 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -501.266472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.266472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.182035 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.052 local terms energy: -153.013986 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 5.916 (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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -476.383616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.383616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127940 (E_RNA) where: Base-Base interactions energy: -326.371 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.771 local terms energy: -153.985409 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -440.744367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.744367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.951870 (E_RNA) where: Base-Base interactions energy: -318.148 where: short stacking energy: -129.949 Base-Backbone interact. energy: -1.334 local terms energy: -125.469936 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -451.063869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.063869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499666 (E_RNA) where: Base-Base interactions energy: -319.412 where: short stacking energy: -140.004 Base-Backbone interact. energy: -1.407 local terms energy: -135.680842 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -40.078 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -437.247749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.247749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.113921 (E_RNA) where: Base-Base interactions energy: -311.592 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.330 local terms energy: -129.192118 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 3.866 (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: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -387.058350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.042338 (E_RNA) where: Base-Base interactions energy: -262.284 where: short stacking energy: -118.511 Base-Backbone interact. energy: -1.328 local terms energy: -125.430749 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -391.465666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.465666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.855604 (E_RNA) where: Base-Base interactions energy: -270.443 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.122 local terms energy: -122.289974 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -547.064075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.645163 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.276 local terms energy: -167.145824 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -514.506948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.506948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.500145 (E_RNA) where: Base-Base interactions energy: -363.769 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.043 local terms energy: -158.688511 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.482 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -523.077967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.077967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732198 (E_RNA) where: Base-Base interactions energy: -362.582 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.460 local terms energy: -167.690479 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 7.654 (S_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: -527.151840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.151840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.777123 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.316 local terms energy: -158.810731 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 4.625 (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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -466.742563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.742563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.722222 (E_RNA) where: Base-Base interactions energy: -324.797 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.268 local terms energy: -147.656857 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -44.256 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -441.117656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.117656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.121131 (E_RNA) where: Base-Base interactions energy: -309.874 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.655 local terms energy: -140.592176 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -466.408278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.408278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.248453 (E_RNA) where: Base-Base interactions energy: -336.259 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.465 local terms energy: -136.525057 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.256 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -427.176927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.176927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.540104 (E_RNA) where: Base-Base interactions energy: -293.465 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.075 local terms energy: -136.000029 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -36.324 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -394.015211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.015211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.485874 (E_RNA) where: Base-Base interactions energy: -272.021 where: short stacking energy: -123.358 Base-Backbone interact. energy: -1.121 local terms energy: -123.344140 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -32.115 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -403.536125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.536125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.876327 (E_RNA) where: Base-Base interactions energy: -281.222 where: short stacking energy: -115.623 Base-Backbone interact. energy: -1.023 local terms energy: -128.631327 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 7.340 (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: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -544.734569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.734569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.048877 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.426 local terms energy: -165.839984 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -45.668 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: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -544.106090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.106090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350430 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.708 local terms energy: -167.094060 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -45.221 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: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -515.921595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.921595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.572058 (E_RNA) where: Base-Base interactions energy: -368.902 where: short stacking energy: -154.217 Base-Backbone interact. energy: -1.645 local terms energy: -153.024345 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -46.766 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: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -531.004023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.576221 (E_RNA) where: Base-Base interactions energy: -372.241 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.541 local terms energy: -162.793552 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 4.572 (S_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: 283 Temperature: 1.100000 Total energy: -465.107099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.107099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.828512 (E_RNA) where: Base-Base interactions energy: -320.026 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.206 local terms energy: -152.596681 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -45.829 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: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -465.471634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.471634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.749225 (E_RNA) where: Base-Base interactions energy: -323.340 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.700 local terms energy: -145.709215 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -443.567858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.567858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.464746 (E_RNA) where: Base-Base interactions energy: -310.470 where: short stacking energy: -133.486 Base-Backbone interact. energy: -1.470 local terms energy: -138.525011 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 6.897 (S_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: 283 Temperature: 1.250000 Total energy: -401.908263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.908263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.277169 (E_RNA) where: Base-Base interactions energy: -269.259 where: short stacking energy: -115.761 Base-Backbone interact. energy: -0.565 local terms energy: -134.453132 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -29.823 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -428.077241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.077241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.831987 (E_RNA) where: Base-Base interactions energy: -290.178 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.502 local terms energy: -139.151911 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -401.741359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.741359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.278134 (E_RNA) where: Base-Base interactions energy: -269.161 where: short stacking energy: -113.269 Base-Backbone interact. energy: 0.549 local terms energy: -135.665672 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -539.182778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.182778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584650 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.992 local terms energy: -166.236629 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -45.094 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -531.759336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.495843 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -162.049 Base-Backbone interact. energy: 0.289 local terms energy: -160.931277 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -46.569 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: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -523.505739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.505739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.737373 (E_RNA) where: Base-Base interactions energy: -373.511 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.081 local terms energy: -156.144620 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 6.232 (S_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: 284 Temperature: 1.050000 Total energy: -502.335319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.335319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.416329 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.241 local terms energy: -151.551722 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -44.715 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: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -503.266156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.266156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.726686 (E_RNA) where: Base-Base interactions energy: -361.242 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.130 local terms energy: -148.354965 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -46.631 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: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -449.173042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.173042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.853432 (E_RNA) where: Base-Base interactions energy: -303.456 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.070 local terms energy: -151.327472 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -41.911 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -436.500039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.500039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.355169 (E_RNA) where: Base-Base interactions energy: -294.577 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.928 local terms energy: -142.849718 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -444.062233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.062233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.841197 (E_RNA) where: Base-Base interactions energy: -319.446 where: short stacking energy: -146.198 Base-Backbone interact. energy: 0.859 local terms energy: -133.253555 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -37.261 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -400.649758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.649758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.130698 (E_RNA) where: Base-Base interactions energy: -277.917 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.085 local terms energy: -124.129357 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -382.985749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.985749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.855278 (E_RNA) where: Base-Base interactions energy: -269.029 where: short stacking energy: -102.969 Base-Backbone interact. energy: 0.560 local terms energy: -115.386253 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -549.641106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.641106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.195742 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.882 local terms energy: -163.501789 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 5.555 (S_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: 285 Temperature: 0.950000 Total energy: -530.349523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.466616 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.138 local terms energy: -161.867168 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -46.959 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: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -517.442191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.144902 (E_RNA) where: Base-Base interactions energy: -373.440 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.125 local terms energy: -148.580025 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -43.559 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: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -485.424229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.424229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.217029 (E_RNA) where: Base-Base interactions energy: -341.177 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.277 local terms energy: -150.763335 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 6.793 (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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -482.471672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.471672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.667944 (E_RNA) where: Base-Base interactions energy: -340.946 where: short stacking energy: -129.797 Base-Backbone interact. energy: -1.084 local terms energy: -144.637335 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -39.309 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -446.037907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.037907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.293678 (E_RNA) where: Base-Base interactions energy: -324.888 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.890 local terms energy: -121.515139 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -455.275678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.275678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.251575 (E_RNA) where: Base-Base interactions energy: -320.836 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.153 local terms energy: -141.261971 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 6.976 (S_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: 285 Temperature: 1.250000 Total energy: -444.586319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.586319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.842603 (E_RNA) where: Base-Base interactions energy: -311.698 where: short stacking energy: -130.865 Base-Backbone interact. energy: -1.429 local terms energy: -136.714938 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -38.541 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -390.083598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.083598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.594428 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.110 local terms energy: -126.657879 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -388.877803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.877803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.828092 (E_RNA) where: Base-Base interactions energy: -273.853 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.192 local terms energy: -116.782927 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -27.864 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -533.448637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.448637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.111251 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.410 local terms energy: -160.135622 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -45.919 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -530.353717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.677088 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.758 local terms energy: -161.660118 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -502.206807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.206807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177418 (E_RNA) where: Base-Base interactions energy: -347.854 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.099 local terms energy: -161.224152 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.124 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: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -490.652087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.652087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.323442 (E_RNA) where: Base-Base interactions energy: -345.594 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.281 local terms energy: -149.447971 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 4.671 (S_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: 286 Temperature: 1.100000 Total energy: -461.441328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.642690 (E_RNA) where: Base-Base interactions energy: -327.199 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.163 local terms energy: -141.281032 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -455.797145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.797145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.504956 (E_RNA) where: Base-Base interactions energy: -318.481 where: short stacking energy: -135.380 Base-Backbone interact. energy: 1.005 local terms energy: -144.028699 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -44.212 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: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -449.716843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.716843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.697637 (E_RNA) where: Base-Base interactions energy: -311.951 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.556 local terms energy: -144.190309 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.853 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -431.053825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.053825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.121894 (E_RNA) where: Base-Base interactions energy: -304.921 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.297 local terms energy: -131.903785 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -35.744 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -385.109545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.903119 (E_RNA) where: Base-Base interactions energy: -267.308 where: short stacking energy: -107.068 Base-Backbone interact. energy: -1.240 local terms energy: -124.355036 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -370.053502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.053502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.244620 (E_RNA) where: Base-Base interactions energy: -242.251 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.194 local terms energy: -130.799952 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -542.317826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.317826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364459 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.388 local terms energy: -158.319763 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -524.818605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.818605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477009 (E_RNA) where: Base-Base interactions energy: -375.063 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.611 local terms energy: -154.802475 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 5.658 (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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -513.222928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.222928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632820 (E_RNA) where: Base-Base interactions energy: -360.489 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.563 local terms energy: -160.580760 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 8.410 (S_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: 287 Temperature: 1.050000 Total energy: -500.561130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.561130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.908030 (E_RNA) where: Base-Base interactions energy: -345.975 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.299 local terms energy: -160.634072 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -42.133 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: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -479.442944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.442944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.212768 (E_RNA) where: Base-Base interactions energy: -335.305 where: short stacking energy: -144.777 Base-Backbone interact. energy: -0.011 local terms energy: -149.896947 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -40.345 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -462.638816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.638816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.414187 (E_RNA) where: Base-Base interactions energy: -327.023 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.148 local terms energy: -141.242652 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -41.764 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: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -464.230496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121091 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.109 local terms energy: -149.221303 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -399.139799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.139799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.810824 (E_RNA) where: Base-Base interactions energy: -285.071 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.519 local terms energy: -115.220774 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -389.462993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.462993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.610279 (E_RNA) where: Base-Base interactions energy: -280.741 where: short stacking energy: -109.658 Base-Backbone interact. energy: -0.509 local terms energy: -112.360436 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -375.355492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.355492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.965080 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -111.522 Base-Backbone interact. energy: -0.157 local terms energy: -109.671522 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -527.932024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.932024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.933619 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -145.514 Base-Backbone interact. energy: -0.528 local terms energy: -154.236274 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -39.940 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: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -538.470387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.470387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.764860 (E_RNA) where: Base-Base interactions energy: -379.020 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.443 local terms energy: -165.302024 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -49.208 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -507.802832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.802832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.956671 (E_RNA) where: Base-Base interactions energy: -352.794 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.603 local terms energy: -159.560357 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -492.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.587183 (E_RNA) where: Base-Base interactions energy: -343.159 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.280 local terms energy: -154.148188 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -484.290615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.290615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.761132 (E_RNA) where: Base-Base interactions energy: -354.526 where: short stacking energy: -137.110 Base-Backbone interact. energy: -0.550 local terms energy: -135.684808 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -38.847 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -451.654834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.654834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.492631 (E_RNA) where: Base-Base interactions energy: -311.029 where: short stacking energy: -134.649 Base-Backbone interact. energy: -1.326 local terms energy: -147.137357 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -39.694 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: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -466.079241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.079241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.929470 (E_RNA) where: Base-Base interactions energy: -325.565 where: short stacking energy: -152.543 Base-Backbone interact. energy: -1.002 local terms energy: -143.362431 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -430.537540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.537540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.269302 (E_RNA) where: Base-Base interactions energy: -305.004 where: short stacking energy: -128.756 Base-Backbone interact. energy: -0.586 local terms energy: -130.679812 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -402.078468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.078468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.987672 (E_RNA) where: Base-Base interactions energy: -293.657 where: short stacking energy: -114.366 Base-Backbone interact. energy: -1.007 local terms energy: -112.323666 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -33.121 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: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -373.039305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.039305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.402932 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.844 local terms energy: -123.368207 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -539.049957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.049957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528639 (E_RNA) where: Base-Base interactions energy: -381.542 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.098 local terms energy: -163.887904 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -540.642921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.642921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.651343 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.160 local terms energy: -164.893252 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -520.411254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.411254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.274446 (E_RNA) where: Base-Base interactions energy: -365.534 where: short stacking energy: -151.580 Base-Backbone interact. energy: 0.229 local terms energy: -161.970041 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 6.863 (S_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: -487.265013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.265013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.934519 (E_RNA) where: Base-Base interactions energy: -332.569 where: short stacking energy: -144.309 Base-Backbone interact. energy: -1.462 local terms energy: -158.904385 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 5.670 (S_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: 289 Temperature: 1.100000 Total energy: -486.036740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.407899 (E_RNA) where: Base-Base interactions energy: -348.778 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.040 local terms energy: -143.590601 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -470.526534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.526534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.282920 (E_RNA) where: Base-Base interactions energy: -330.976 where: short stacking energy: -134.295 Base-Backbone interact. energy: -0.173 local terms energy: -146.133284 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -41.165 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -450.970252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.970252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.576763 (E_RNA) where: Base-Base interactions energy: -309.170 where: short stacking energy: -141.638 Base-Backbone interact. energy: 0.003 local terms energy: -148.409243 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -443.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.997649 (E_RNA) where: Base-Base interactions energy: -314.718 where: short stacking energy: -132.749 Base-Backbone interact. energy: 1.114 local terms energy: -134.394063 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -40.745 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: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -438.604076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.604076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.169789 (E_RNA) where: Base-Base interactions energy: -313.734 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.907 local terms energy: -130.529167 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -38.859 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: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -329.519133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.519133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.457007 (E_RNA) where: Base-Base interactions energy: -234.973 where: short stacking energy: -88.654 Base-Backbone interact. energy: -0.626 local terms energy: -95.858482 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 1.938 (S_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: 290 Temperature: 0.900000 Total energy: -540.068227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290794 (E_RNA) where: Base-Base interactions energy: -382.766 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.209 local terms energy: -163.315177 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -530.470227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.470227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.385089 (E_RNA) where: Base-Base interactions energy: -369.971 where: short stacking energy: -155.001 Base-Backbone interact. energy: 1.357 local terms energy: -165.771036 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -45.372 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -506.175339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.175339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.696370 (E_RNA) where: Base-Base interactions energy: -353.554 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.024 local terms energy: -158.119007 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -44.678 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: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -486.615225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.615225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.637832 (E_RNA) where: Base-Base interactions energy: -344.228 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.246 local terms energy: -147.162904 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -40.867 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -488.338607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.338607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.349562 (E_RNA) where: Base-Base interactions energy: -343.001 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.446 local terms energy: -146.902479 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -41.756 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -489.080540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.080540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.960927 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.002 local terms energy: -156.461936 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -44.887 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -469.796569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.796569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.212660 (E_RNA) where: Base-Base interactions energy: -327.570 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.146 local terms energy: -148.496521 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -433.466073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.466073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.929035 (E_RNA) where: Base-Base interactions energy: -296.850 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.628 local terms energy: -145.451551 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -42.668 Dist. restrs. and SS energy: 9.463 (S_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: 290 Temperature: 1.300000 Total energy: -399.226055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.226055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.674243 (E_RNA) where: Base-Base interactions energy: -288.142 where: short stacking energy: -113.475 Base-Backbone interact. energy: 3.273 local terms energy: -115.805499 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -319.461039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.461039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.910605 (E_RNA) where: Base-Base interactions energy: -208.976 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.439 local terms energy: -113.494878 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 3.450 (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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -538.002966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.830800 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -155.240 Base-Backbone interact. energy: -1.034 local terms energy: -157.010897 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 5.828 (S_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: 291 Temperature: 0.950000 Total energy: -540.444109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.444109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427562 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.538 local terms energy: -148.868380 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -42.326 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -513.088056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.088056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.033939 (E_RNA) where: Base-Base interactions energy: -355.305 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.164 local terms energy: -163.564090 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.897 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -500.495724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.495724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.856301 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.200 local terms energy: -153.066378 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -38.032 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: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -492.623821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.623821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472417 (E_RNA) where: Base-Base interactions energy: -348.731 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.592 local terms energy: -150.149267 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -484.313533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.313533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.407935 (E_RNA) where: Base-Base interactions energy: -345.652 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.177 local terms energy: -146.578945 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -459.566076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.566076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.173511 (E_RNA) where: Base-Base interactions energy: -332.114 where: short stacking energy: -150.658 Base-Backbone interact. energy: -1.246 local terms energy: -132.813594 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -429.676607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.676607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.626647 (E_RNA) where: Base-Base interactions energy: -308.521 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.115 local terms energy: -126.990393 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -32.172 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -421.168134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.168134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.002685 (E_RNA) where: Base-Base interactions energy: -289.256 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.696 local terms energy: -137.050684 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -35.324 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -309.268934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.268934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.744150 (E_RNA) where: Base-Base interactions energy: -209.398 where: short stacking energy: -95.494 Base-Backbone interact. energy: -1.002 local terms energy: -106.344123 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -16.817 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -547.211427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766484 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.428 local terms energy: -158.334588 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -543.191717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.411900 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.280 local terms energy: -167.552938 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -48.499 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -508.481896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.481896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339908 (E_RNA) where: Base-Base interactions energy: -357.285 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.096 local terms energy: -156.959277 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.330 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -509.817091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.817091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.645650 (E_RNA) where: Base-Base interactions energy: -379.225 where: short stacking energy: -150.553 Base-Backbone interact. energy: 4.801 local terms energy: -142.221547 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -40.831 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -509.810635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.810635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.564967 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.030 local terms energy: -152.461222 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 6.754 (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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -478.626560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.626560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.512253 (E_RNA) where: Base-Base interactions energy: -338.388 where: short stacking energy: -131.542 Base-Backbone interact. energy: 0.737 local terms energy: -146.861906 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 5.886 (S_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: 292 Temperature: 1.200000 Total energy: -435.002676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.002676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.374546 (E_RNA) where: Base-Base interactions energy: -310.398 where: short stacking energy: -131.371 Base-Backbone interact. energy: -0.022 local terms energy: -131.954304 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -450.992472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.992472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.759404 (E_RNA) where: Base-Base interactions energy: -324.429 where: short stacking energy: -129.412 Base-Backbone interact. energy: -0.249 local terms energy: -131.081396 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -37.001 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: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -388.661898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.661898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.646474 (E_RNA) where: Base-Base interactions energy: -274.126 where: short stacking energy: -115.282 Base-Backbone interact. energy: 2.464 local terms energy: -124.984767 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -332.231696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.231696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.064838 (E_RNA) where: Base-Base interactions energy: -230.779 where: short stacking energy: -93.230 Base-Backbone interact. energy: -0.413 local terms energy: -103.872862 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 2.833 (S_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: 293 Temperature: 0.900000 Total energy: -543.601731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665983 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.254 local terms energy: -166.508265 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -47.527 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: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -513.377655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.377655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.969362 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.455 local terms energy: -156.831152 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -44.519 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -527.068809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.068809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.908375 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -146.775 Base-Backbone interact. energy: -1.131 local terms energy: -159.720852 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -44.201 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -486.180191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.180191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.502318 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.119 local terms energy: -142.027385 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -490.601428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.328794 (E_RNA) where: Base-Base interactions energy: -349.598 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.913 local terms energy: -142.817950 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -36.385 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -482.925065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.925065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.249621 (E_RNA) where: Base-Base interactions energy: -343.078 where: short stacking energy: -149.754 Base-Backbone interact. energy: -1.064 local terms energy: -143.107076 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -45.488 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -407.967585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.967585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.736920 (E_RNA) where: Base-Base interactions energy: -293.412 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.358 local terms energy: -115.967307 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -27.691 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -442.918400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.918400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.864282 (E_RNA) where: Base-Base interactions energy: -309.984 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.369 local terms energy: -137.512064 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 4.946 (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: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -396.008751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.008751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.909837 (E_RNA) where: Base-Base interactions energy: -269.559 where: short stacking energy: -113.388 Base-Backbone interact. energy: -0.612 local terms energy: -130.738287 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -345.979705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.979705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.787234 (E_RNA) where: Base-Base interactions energy: -232.533 where: short stacking energy: -93.719 Base-Backbone interact. energy: -0.604 local terms energy: -115.650170 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 2.808 (S_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: 294 Temperature: 0.900000 Total energy: -534.505549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.370874 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.195 local terms energy: -164.067368 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 5.865 (S_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: 294 Temperature: 0.950000 Total energy: -489.925524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.925524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.555060 (E_RNA) where: Base-Base interactions energy: -351.593 where: short stacking energy: -150.559 Base-Backbone interact. energy: -1.393 local terms energy: -143.569412 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -41.047 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -535.911613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.911613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.396384 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.198 local terms energy: -169.000850 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -46.696 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -501.460982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.460982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.495539 (E_RNA) where: Base-Base interactions energy: -342.440 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.310 local terms energy: -162.745429 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -47.388 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: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -464.980116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.980116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.404180 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -147.602 Base-Backbone interact. energy: -0.189 local terms energy: -134.060578 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -475.396138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.396138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.547962 (E_RNA) where: Base-Base interactions energy: -339.648 where: short stacking energy: -137.519 Base-Backbone interact. energy: -1.858 local terms energy: -139.041372 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -459.568614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.568614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.334223 (E_RNA) where: Base-Base interactions energy: -324.803 where: short stacking energy: -134.994 Base-Backbone interact. energy: -0.587 local terms energy: -140.944291 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -44.516 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -410.158101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.158101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.471964 (E_RNA) where: Base-Base interactions energy: -281.869 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.121 local terms energy: -131.481985 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -36.826 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -387.393859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.393859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.055173 (E_RNA) where: Base-Base interactions energy: -272.843 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.741 local terms energy: -115.471029 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -29.506 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -355.587120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.587120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.670686 (E_RNA) where: Base-Base interactions energy: -245.974 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.877 local terms energy: -110.819130 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -540.351428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.321594 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.501 local terms energy: -156.411858 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 4.970 (S_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: 295 Temperature: 0.950000 Total energy: -544.150505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.262387 (E_RNA) where: Base-Base interactions energy: -386.894 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.115 local terms energy: -163.253897 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -47.827 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -494.514682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.514682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.326634 (E_RNA) where: Base-Base interactions energy: -346.478 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.129 local terms energy: -153.720070 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -39.083 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: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -523.087715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.087715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.634222 (E_RNA) where: Base-Base interactions energy: -369.496 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.225 local terms energy: -157.913866 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.426 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -462.781801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.915585 (E_RNA) where: Base-Base interactions energy: -329.490 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.304 local terms energy: -134.121312 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -34.799 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -470.251110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.251110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.280932 (E_RNA) where: Base-Base interactions energy: -337.259 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.031 local terms energy: -139.991538 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -40.488 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -456.553798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.553798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.441016 (E_RNA) where: Base-Base interactions energy: -334.735 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.053 local terms energy: -128.653390 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -37.960 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -408.311014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.311014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.181159 (E_RNA) where: Base-Base interactions energy: -291.114 where: short stacking energy: -128.513 Base-Backbone interact. energy: -0.350 local terms energy: -118.717237 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 1.870 (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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -401.541504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.541504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.890151 (E_RNA) where: Base-Base interactions energy: -267.406 where: short stacking energy: -104.512 Base-Backbone interact. energy: -0.117 local terms energy: -137.367224 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 3.349 (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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -362.830965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.830965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.665086 (E_RNA) where: Base-Base interactions energy: -262.419 where: short stacking energy: -109.971 Base-Backbone interact. energy: 0.728 local terms energy: -102.973632 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -547.199732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.199732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.525782 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.556 local terms energy: -162.750527 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 7.326 (S_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: 296 Temperature: 0.950000 Total energy: -535.293839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.293839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.869310 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.250 local terms energy: -169.411279 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -44.925 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -525.676580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.676580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.189271 (E_RNA) where: Base-Base interactions energy: -375.031 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.002 local terms energy: -157.156489 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 6.513 (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: 296 Temperature: 1.050000 Total energy: -480.122372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.122372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.251174 (E_RNA) where: Base-Base interactions energy: -323.304 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.748 local terms energy: -161.198615 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -46.703 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -493.394984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567179 (E_RNA) where: Base-Base interactions energy: -348.819 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.171 local terms energy: -151.576778 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -43.398 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -460.288660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.288660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.158823 (E_RNA) where: Base-Base interactions energy: -321.498 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.027 local terms energy: -145.633548 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -48.149 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -461.790526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.790526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.929789 (E_RNA) where: Base-Base interactions energy: -337.787 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.362 local terms energy: -127.780885 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -422.171480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.171480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.952748 (E_RNA) where: Base-Base interactions energy: -283.697 where: short stacking energy: -129.771 Base-Backbone interact. energy: -0.777 local terms energy: -140.478448 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 2.781 (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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -400.431470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.431470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.408921 (E_RNA) where: Base-Base interactions energy: -277.852 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.568 local terms energy: -130.988532 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -369.439398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.439398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.604684 (E_RNA) where: Base-Base interactions energy: -272.929 where: short stacking energy: -109.695 Base-Backbone interact. energy: -1.196 local terms energy: -103.480074 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 8.165 (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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -542.513406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.513406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.141890 (E_RNA) where: Base-Base interactions energy: -384.933 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.315 local terms energy: -163.893324 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -45.500 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -524.322505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.322505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.522832 (E_RNA) where: Base-Base interactions energy: -372.900 where: short stacking energy: -146.393 Base-Backbone interact. energy: -1.092 local terms energy: -156.530721 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -45.064 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: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -525.819577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.434062 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.779 local terms energy: -155.171956 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -46.826 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -507.705234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.705234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.147473 (E_RNA) where: Base-Base interactions energy: -369.849 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.288 local terms energy: -144.010421 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -45.033 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -472.928057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.928057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.030092 (E_RNA) where: Base-Base interactions energy: -343.493 where: short stacking energy: -158.752 Base-Backbone interact. energy: 1.896 local terms energy: -139.432384 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 8.102 (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: 297 Temperature: 1.150000 Total energy: -505.769485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.769485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.631424 (E_RNA) where: Base-Base interactions energy: -347.933 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.130 local terms energy: -165.567932 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -460.067146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.067146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.901005 (E_RNA) where: Base-Base interactions energy: -329.648 where: short stacking energy: -141.019 Base-Backbone interact. energy: 0.163 local terms energy: -137.416715 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 6.834 (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: 297 Temperature: 1.250000 Total energy: -420.697400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.697400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.466494 (E_RNA) where: Base-Base interactions energy: -301.475 where: short stacking energy: -119.979 Base-Backbone interact. energy: -1.177 local terms energy: -125.814593 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 7.769 (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: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -423.508315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.508315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.039373 (E_RNA) where: Base-Base interactions energy: -307.538 where: short stacking energy: -123.517 Base-Backbone interact. energy: 4.010 local terms energy: -126.511724 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -36.572 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -393.920588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.920588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.599586 (E_RNA) where: Base-Base interactions energy: -273.539 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.921 local terms energy: -126.139927 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -28.589 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -534.674203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.674203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716359 (E_RNA) where: Base-Base interactions energy: -370.026 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.085 local terms energy: -171.605203 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -53.294 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: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -538.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.326507 (E_RNA) where: Base-Base interactions energy: -380.405 where: short stacking energy: -157.649 Base-Backbone interact. energy: 0.050 local terms energy: -162.971610 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -523.708615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.175611 (E_RNA) where: Base-Base interactions energy: -377.673 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.118 local terms energy: -154.383849 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 8.467 (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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -506.643895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.643895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.495518 (E_RNA) where: Base-Base interactions energy: -358.481 where: short stacking energy: -152.966 Base-Backbone interact. energy: -1.027 local terms energy: -151.988065 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -43.884 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -484.488310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.488310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.874938 (E_RNA) where: Base-Base interactions energy: -338.913 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.118 local terms energy: -151.843345 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -47.628 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -474.192809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.192809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.225788 (E_RNA) where: Base-Base interactions energy: -334.523 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.017 local terms energy: -143.685298 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -439.948030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.948030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.299187 (E_RNA) where: Base-Base interactions energy: -303.941 where: short stacking energy: -142.597 Base-Backbone interact. energy: -0.252 local terms energy: -144.106043 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -450.347387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.347387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.521337 (E_RNA) where: Base-Base interactions energy: -310.583 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.379 local terms energy: -146.558749 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -37.859 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -428.387421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.387421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.199432 (E_RNA) where: Base-Base interactions energy: -311.128 where: short stacking energy: -124.843 Base-Backbone interact. energy: 0.405 local terms energy: -123.476542 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -32.777 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -356.599945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.599945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.762762 (E_RNA) where: Base-Base interactions energy: -238.581 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.177 local terms energy: -121.004294 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -535.597189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.597189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.592010 (E_RNA) where: Base-Base interactions energy: -386.718 where: short stacking energy: -164.938 Base-Backbone interact. energy: 0.015 local terms energy: -154.889685 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -44.635 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: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -543.835129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.835129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669289 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -165.336 Base-Backbone interact. energy: 1.317 local terms energy: -158.876600 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.104 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: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -523.191315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.191315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.838095 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.099 local terms energy: -159.738438 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -45.995 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: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -498.755597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.755597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.055240 (E_RNA) where: Base-Base interactions energy: -373.193 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.083 local terms energy: -130.778266 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -47.337 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -488.689051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.689051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.362086 (E_RNA) where: Base-Base interactions energy: -333.986 where: short stacking energy: -152.752 Base-Backbone interact. energy: -1.196 local terms energy: -159.179431 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -478.524000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.524000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.566035 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -151.862 Base-Backbone interact. energy: -0.272 local terms energy: -135.981881 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -42.935 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: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -462.123226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.123226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.261828 (E_RNA) where: Base-Base interactions energy: -322.650 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.017 local terms energy: -146.595504 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 7.139 (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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -441.405526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.405526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.586072 (E_RNA) where: Base-Base interactions energy: -301.769 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.093 local terms energy: -143.723739 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 4.181 (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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -432.276936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.276936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.552618 (E_RNA) where: Base-Base interactions energy: -307.611 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.329 local terms energy: -131.613019 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -34.634 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -355.810414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.810414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.257554 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.783 local terms energy: -110.646270 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -25.756 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: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -543.078197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.078197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.511222 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.658 local terms energy: -153.723788 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -45.173 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -524.142782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.142782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067127 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.101 local terms energy: -165.045982 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -47.308 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -521.465544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.992978 (E_RNA) where: Base-Base interactions energy: -371.372 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.443 local terms energy: -154.177553 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 4.527 (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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -514.183531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.183531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.208346 (E_RNA) where: Base-Base interactions energy: -368.101 where: short stacking energy: -158.264 Base-Backbone interact. energy: 0.503 local terms energy: -151.610798 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -42.663 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -493.157754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115311 (E_RNA) where: Base-Base interactions energy: -352.454 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.344 local terms energy: -146.317773 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -38.222 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -497.092993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.610397 (E_RNA) where: Base-Base interactions energy: -350.387 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.343 local terms energy: -150.879968 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -46.312 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -458.840932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.840932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.911205 (E_RNA) where: Base-Base interactions energy: -313.057 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.242 local terms energy: -151.611778 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -36.682 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -446.519092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.519092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.524605 (E_RNA) where: Base-Base interactions energy: -311.063 where: short stacking energy: -137.513 Base-Backbone interact. energy: -0.646 local terms energy: -141.815902 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -376.739616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.739616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.931368 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.501 local terms energy: -116.989162 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -359.878905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.878905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.138044 (E_RNA) where: Base-Base interactions energy: -236.877 where: short stacking energy: -97.589 Base-Backbone interact. energy: -0.332 local terms energy: -124.928644 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -539.135293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.135293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.365210 (E_RNA) where: Base-Base interactions energy: -384.651 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.593 local terms energy: -159.121282 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -523.779100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056975 (E_RNA) where: Base-Base interactions energy: -367.633 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.417 local terms energy: -163.006703 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 7.278 (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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -517.260315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.583324 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.399 local terms energy: -147.751172 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -518.803806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.803806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.152337 (E_RNA) where: Base-Base interactions energy: -366.700 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.174 local terms energy: -157.278164 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -48.084 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -508.712592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.712592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.664625 (E_RNA) where: Base-Base interactions energy: -359.381 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.156 local terms energy: -155.127466 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 5.952 (S_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: -454.057202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.057202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.729691 (E_RNA) where: Base-Base interactions energy: -327.969 where: short stacking energy: -136.226 Base-Backbone interact. energy: -0.475 local terms energy: -130.285376 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -37.488 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -470.669447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.669447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.850677 (E_RNA) where: Base-Base interactions energy: -345.380 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.483 local terms energy: -128.987296 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -463.519996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.519996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.877500 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -134.818 Base-Backbone interact. energy: -0.004 local terms energy: -147.531738 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -46.147 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -398.767745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.767745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.821745 (E_RNA) where: Base-Base interactions energy: -283.905 where: short stacking energy: -120.859 Base-Backbone interact. energy: -0.433 local terms energy: -116.483269 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -33.390 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: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -420.017452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.017452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.712493 (E_RNA) where: Base-Base interactions energy: -297.876 where: short stacking energy: -120.505 Base-Backbone interact. energy: 0.290 local terms energy: -128.126182 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -37.713 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -537.661055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.661055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.958229 (E_RNA) where: Base-Base interactions energy: -372.730 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.611 local terms energy: -170.617049 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -45.194 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -532.537440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.537440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.038739 (E_RNA) where: Base-Base interactions energy: -383.263 where: short stacking energy: -148.473 Base-Backbone interact. energy: 0.591 local terms energy: -156.366768 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -45.238 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: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -511.524502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.524502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.609356 (E_RNA) where: Base-Base interactions energy: -370.163 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.944 local terms energy: -144.502212 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 4.085 (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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -500.788939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.788939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.140922 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.362 local terms energy: -153.556063 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -509.956395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.956395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.315683 (E_RNA) where: Base-Base interactions energy: -350.558 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.623 local terms energy: -166.134777 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -46.980 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -462.300676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.300676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.246391 (E_RNA) where: Base-Base interactions energy: -316.489 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.016 local terms energy: -151.741258 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -40.469 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -448.221360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.221360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.136688 (E_RNA) where: Base-Base interactions energy: -321.928 where: short stacking energy: -123.518 Base-Backbone interact. energy: -1.481 local terms energy: -128.727377 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -30.578 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: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -417.479425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.479425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.489994 (E_RNA) where: Base-Base interactions energy: -291.099 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.467 local terms energy: -133.924523 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 8.011 (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: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -434.579531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.579531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.431748 (E_RNA) where: Base-Base interactions energy: -311.371 where: short stacking energy: -140.574 Base-Backbone interact. energy: -0.243 local terms energy: -128.818132 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 5.852 (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: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -375.504450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.504450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.727578 (E_RNA) where: Base-Base interactions energy: -274.970 where: short stacking energy: -110.328 Base-Backbone interact. energy: 2.374 local terms energy: -105.131646 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -534.789764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691672 (E_RNA) where: Base-Base interactions energy: -382.416 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.048 local terms energy: -156.228316 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.048 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -528.255164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.255164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.196310 (E_RNA) where: Base-Base interactions energy: -373.814 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.497 local terms energy: -159.885534 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -44.251 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: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -527.814174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.814174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075995 (E_RNA) where: Base-Base interactions energy: -370.617 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.198 local terms energy: -165.260627 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 8.262 (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: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -512.857788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.857788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.746721 (E_RNA) where: Base-Base interactions energy: -372.479 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.727 local terms energy: -147.540966 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -46.825 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -474.532970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.532970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.192948 (E_RNA) where: Base-Base interactions energy: -337.128 where: short stacking energy: -139.093 Base-Backbone interact. energy: 0.512 local terms energy: -144.577270 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -38.283 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -469.861992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.861992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.457558 (E_RNA) where: Base-Base interactions energy: -325.185 where: short stacking energy: -152.403 Base-Backbone interact. energy: -1.141 local terms energy: -150.131774 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -458.044048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.044048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.360727 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -140.167 Base-Backbone interact. energy: -1.331 local terms energy: -131.700678 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -40.368 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -437.175353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.175353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.889924 (E_RNA) where: Base-Base interactions energy: -298.614 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.385 local terms energy: -139.890696 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -399.373574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.373574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.264707 (E_RNA) where: Base-Base interactions energy: -274.084 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.487 local terms energy: -126.693400 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -30.420 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: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -363.002671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.002671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.844034 (E_RNA) where: Base-Base interactions energy: -267.687 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.148 local terms energy: -96.008395 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -540.104581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.104581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.497114 (E_RNA) where: Base-Base interactions energy: -382.648 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.283 local terms energy: -163.565546 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -528.599824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.599824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.192107 (E_RNA) where: Base-Base interactions energy: -380.661 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.226 local terms energy: -153.305247 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -40.286 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: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -520.892644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.892644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.774876 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.103 local terms energy: -166.176692 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -43.357 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -512.480437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.480437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385601 (E_RNA) where: Base-Base interactions energy: -367.824 where: short stacking energy: -148.790 Base-Backbone interact. energy: -0.734 local terms energy: -151.828463 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -41.042 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: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -478.466126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.466126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.593603 (E_RNA) where: Base-Base interactions energy: -335.347 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.341 local terms energy: -150.905231 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -39.286 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: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -447.963093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.522100 (E_RNA) where: Base-Base interactions energy: -318.188 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.107 local terms energy: -137.226502 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 7.559 (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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -454.645256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.645256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.715685 (E_RNA) where: Base-Base interactions energy: -330.583 where: short stacking energy: -140.776 Base-Backbone interact. energy: -1.276 local terms energy: -129.856460 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -41.599 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -428.990161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.990161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.685583 (E_RNA) where: Base-Base interactions energy: -300.974 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.394 local terms energy: -135.317370 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -375.180681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.180681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.736931 (E_RNA) where: Base-Base interactions energy: -254.879 where: short stacking energy: -109.069 Base-Backbone interact. energy: -1.483 local terms energy: -121.374625 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 2.556 (S_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: 304 Temperature: 1.350000 Total energy: -426.221953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.221953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.694465 (E_RNA) where: Base-Base interactions energy: -297.162 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.072 local terms energy: -136.460302 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -39.009 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: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -542.035358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.035358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.926013 (E_RNA) where: Base-Base interactions energy: -385.052 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.636 local terms energy: -162.237477 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 5.891 (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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -530.983128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.983128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.487364 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.447 local terms energy: -155.584323 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -47.747 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -524.411706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.411706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.601464 (E_RNA) where: Base-Base interactions energy: -369.387 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.399 local terms energy: -158.815656 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 4.190 (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: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -511.790520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.790520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.244455 (E_RNA) where: Base-Base interactions energy: -358.387 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.220 local terms energy: -160.637955 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -46.787 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: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -476.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.834626 (E_RNA) where: Base-Base interactions energy: -339.799 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.051 local terms energy: -142.984730 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -42.444 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -468.210931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.601455 (E_RNA) where: Base-Base interactions energy: -327.989 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.212 local terms energy: -144.400868 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 4.391 (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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -457.328941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.328941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.747784 (E_RNA) where: Base-Base interactions energy: -336.652 where: short stacking energy: -125.819 Base-Backbone interact. energy: -0.356 local terms energy: -123.740120 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 3.419 (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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -436.351953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.351953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.296340 (E_RNA) where: Base-Base interactions energy: -309.027 where: short stacking energy: -120.629 Base-Backbone interact. energy: 1.952 local terms energy: -135.221719 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -39.944 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: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -387.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.710115 (E_RNA) where: Base-Base interactions energy: -273.869 where: short stacking energy: -110.163 Base-Backbone interact. energy: -0.130 local terms energy: -114.711536 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.963 (S_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: 305 Temperature: 1.350000 Total energy: -402.281947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.281947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.976979 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.213 local terms energy: -114.825869 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -37.903 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: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -540.233832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.233832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.430932 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.134 local terms energy: -166.684239 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 4.197 (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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -530.409730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.409730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.263827 (E_RNA) where: Base-Base interactions energy: -368.965 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.578 local terms energy: -164.721103 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -517.096687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.501439 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.547 local terms energy: -148.057479 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -44.631 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -509.750388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.750388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.310711 (E_RNA) where: Base-Base interactions energy: -368.900 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.129 local terms energy: -146.281846 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -43.280 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: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -483.053286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.053286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.147708 (E_RNA) where: Base-Base interactions energy: -331.933 where: short stacking energy: -134.048 Base-Backbone interact. energy: -1.517 local terms energy: -154.697754 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -41.184 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -467.550556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.550556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.278052 (E_RNA) where: Base-Base interactions energy: -317.703 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.419 local terms energy: -157.155462 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -429.706134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.706134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.584387 (E_RNA) where: Base-Base interactions energy: -303.981 where: short stacking energy: -135.887 Base-Backbone interact. energy: -0.115 local terms energy: -130.488483 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -32.909 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -425.695029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.695029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.734984 (E_RNA) where: Base-Base interactions energy: -286.784 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.098 local terms energy: -148.853676 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 10.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -403.284568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.284568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.434172 (E_RNA) where: Base-Base interactions energy: -268.190 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.045 local terms energy: -139.199263 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -33.238 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -379.032486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.032486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.972011 (E_RNA) where: Base-Base interactions energy: -248.858 where: short stacking energy: -109.689 Base-Backbone interact. energy: -1.077 local terms energy: -131.037505 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 1.940 (S_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: 307 Temperature: 0.900000 Total energy: -539.623567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.603914 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.390 local terms energy: -165.097086 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 3.980 (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: 307 Temperature: 0.950000 Total energy: -529.833614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.833614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.633420 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.247 local terms energy: -154.344560 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.336 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -522.978275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.242412 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.224 local terms energy: -156.139092 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -47.416 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -494.308731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.308731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.738426 (E_RNA) where: Base-Base interactions energy: -345.351 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.212 local terms energy: -156.175535 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.882 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -470.378900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.378900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.413678 (E_RNA) where: Base-Base interactions energy: -345.279 where: short stacking energy: -142.623 Base-Backbone interact. energy: 1.011 local terms energy: -133.144845 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -46.999 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: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -431.484097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.484097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.934088 (E_RNA) where: Base-Base interactions energy: -305.334 where: short stacking energy: -129.179 Base-Backbone interact. energy: -0.265 local terms energy: -132.334854 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -438.329269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.329269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.906745 (E_RNA) where: Base-Base interactions energy: -310.167 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.247 local terms energy: -131.491842 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -447.028288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.028288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.447233 (E_RNA) where: Base-Base interactions energy: -308.554 where: short stacking energy: -137.262 Base-Backbone interact. energy: 2.178 local terms energy: -148.070768 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -36.422 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: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -385.694453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.694453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.992911 (E_RNA) where: Base-Base interactions energy: -256.285 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.186 local terms energy: -130.522315 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -380.481906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.481906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.167246 (E_RNA) where: Base-Base interactions energy: -266.337 where: short stacking energy: -105.567 Base-Backbone interact. energy: 2.998 local terms energy: -121.828387 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -24.041 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -545.349754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.349754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.443657 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -157.444 Base-Backbone interact. energy: 0.219 local terms energy: -165.196324 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -531.729511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.729511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.336112 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.098 local terms energy: -157.111306 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 3.607 (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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -495.321955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.321955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.805288 (E_RNA) where: Base-Base interactions energy: -346.636 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.263 local terms energy: -154.906092 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -39.862 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -506.244867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.244867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.953323 (E_RNA) where: Base-Base interactions energy: -361.364 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.246 local terms energy: -149.343104 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -45.800 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -458.624239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.624239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.247807 (E_RNA) where: Base-Base interactions energy: -312.986 where: short stacking energy: -136.116 Base-Backbone interact. energy: -0.006 local terms energy: -151.255742 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -37.473 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: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -476.035445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.035445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.908764 (E_RNA) where: Base-Base interactions energy: -335.463 where: short stacking energy: -145.958 Base-Backbone interact. energy: -0.104 local terms energy: -146.341701 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -39.701 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: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -456.751238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.751238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.703077 (E_RNA) where: Base-Base interactions energy: -308.883 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.411 local terms energy: -153.409278 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 5.952 (S_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: -452.787111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.787111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.299370 (E_RNA) where: Base-Base interactions energy: -324.758 where: short stacking energy: -128.783 Base-Backbone interact. energy: -0.292 local terms energy: -133.249165 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -40.744 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -392.424551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.424551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.327285 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.204 local terms energy: -128.763067 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -370.560327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.560327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.321541 (E_RNA) where: Base-Base interactions energy: -260.315 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.526 local terms energy: -114.480433 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -23.315 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -536.543350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.543350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.367946 (E_RNA) where: Base-Base interactions energy: -380.123 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.076 local terms energy: -164.168757 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 7.825 (S_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: 309 Temperature: 0.950000 Total energy: -528.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679697 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.417 local terms energy: -162.571122 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 5.242 (S_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: 309 Temperature: 1.000000 Total energy: -525.449667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.449667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.406753 (E_RNA) where: Base-Base interactions energy: -368.729 where: short stacking energy: -155.748 Base-Backbone interact. energy: 0.214 local terms energy: -162.892536 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -502.662705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.662705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.915901 (E_RNA) where: Base-Base interactions energy: -358.478 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.580 local terms energy: -149.858016 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -50.219 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -477.119650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.119650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.821665 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -138.827 Base-Backbone interact. energy: -0.839 local terms energy: -128.685437 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -38.313 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: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -455.585187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.585187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.473516 (E_RNA) where: Base-Base interactions energy: -333.013 where: short stacking energy: -146.357 Base-Backbone interact. energy: 0.588 local terms energy: -130.047961 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -452.675680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.675680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.075088 (E_RNA) where: Base-Base interactions energy: -319.530 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.109 local terms energy: -138.435191 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -32.784 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -443.437053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.437053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.269408 (E_RNA) where: Base-Base interactions energy: -326.988 where: short stacking energy: -132.234 Base-Backbone interact. energy: -0.817 local terms energy: -123.463803 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -40.520 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -379.715456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.715456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396725 (E_RNA) where: Base-Base interactions energy: -255.330 where: short stacking energy: -102.500 Base-Backbone interact. energy: 0.269 local terms energy: -126.335819 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 1.681 (S_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: 309 Temperature: 1.350000 Total energy: -387.419554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.419554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.124781 (E_RNA) where: Base-Base interactions energy: -281.592 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.512 local terms energy: -112.021402 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -28.708 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: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -534.084529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.084529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.883878 (E_RNA) where: Base-Base interactions energy: -372.282 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.892 local terms energy: -166.710051 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -48.505 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -531.156284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.156284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654407 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.911 local terms energy: -168.080281 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -42.312 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: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -507.174578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.174578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.645103 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.634 local terms energy: -153.158227 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -43.989 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: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -506.434486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.434486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.710042 (E_RNA) where: Base-Base interactions energy: -347.810 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.019 local terms energy: -163.881468 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -46.963 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: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -502.581234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.581234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.231461 (E_RNA) where: Base-Base interactions energy: -356.473 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.006 local terms energy: -151.752738 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -50.120 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -477.594169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.594169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.360410 (E_RNA) where: Base-Base interactions energy: -341.335 where: short stacking energy: -138.782 Base-Backbone interact. energy: 0.272 local terms energy: -143.298035 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -43.523 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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -445.862838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.862838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.994989 (E_RNA) where: Base-Base interactions energy: -320.093 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.386 local terms energy: -129.515984 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -33.207 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -440.603939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.603939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.967714 (E_RNA) where: Base-Base interactions energy: -310.655 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.825 local terms energy: -137.487148 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -382.848757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.083763 (E_RNA) where: Base-Base interactions energy: -255.030 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.807 local terms energy: -132.247210 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -23.146 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -354.691575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.691575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.638993 (E_RNA) where: Base-Base interactions energy: -248.901 where: short stacking energy: -101.136 Base-Backbone interact. energy: 1.301 local terms energy: -110.038450 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 2.947 (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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -542.458997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.458997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.093094 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.134 local terms energy: -171.115081 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 5.634 (S_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: 311 Temperature: 0.950000 Total energy: -536.651009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.651009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245296 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -160.504 Base-Backbone interact. energy: -1.479 local terms energy: -153.419728 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -42.141 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -502.934802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.934802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.635687 (E_RNA) where: Base-Base interactions energy: -357.712 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.085 local terms energy: -151.839225 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.003 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -508.732066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.240516 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.003 local terms energy: -155.403714 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.028 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -482.250629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.250629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.162975 (E_RNA) where: Base-Base interactions energy: -336.071 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.049 local terms energy: -152.043478 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 5.912 (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: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -444.184205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.184205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.481411 (E_RNA) where: Base-Base interactions energy: -308.779 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.629 local terms energy: -136.072951 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -458.093372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.093372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.933809 (E_RNA) where: Base-Base interactions energy: -312.855 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.827 local terms energy: -152.252115 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 7.840 (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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -385.757914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.757914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459567 (E_RNA) where: Base-Base interactions energy: -269.147 where: short stacking energy: -117.503 Base-Backbone interact. energy: 2.271 local terms energy: -121.584070 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 2.702 (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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -412.195229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.195229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.539766 (E_RNA) where: Base-Base interactions energy: -299.666 where: short stacking energy: -126.795 Base-Backbone interact. energy: -0.060 local terms energy: -117.813756 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -39.761 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -344.010711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.010711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.857524 (E_RNA) where: Base-Base interactions energy: -242.200 where: short stacking energy: -107.442 Base-Backbone interact. energy: 0.079 local terms energy: -104.736673 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -17.235 Dist. restrs. and SS energy: 2.847 (S_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: 312 Temperature: 0.900000 Total energy: -543.401354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928115 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.078 local terms energy: -171.454012 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -48.838 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -527.228518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.228518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.658741 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.443 local terms energy: -161.883471 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -47.361 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -508.572356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.572356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.396178 (E_RNA) where: Base-Base interactions energy: -362.343 where: short stacking energy: -140.061 Base-Backbone interact. energy: -0.642 local terms energy: -149.410469 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 3.824 (S_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: 312 Temperature: 1.050000 Total energy: -506.945892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.945892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278988 (E_RNA) where: Base-Base interactions energy: -367.664 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.412 local terms energy: -145.202815 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -45.815 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: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -482.699790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.699790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.265984 (E_RNA) where: Base-Base interactions energy: -347.140 where: short stacking energy: -143.214 Base-Backbone interact. energy: 2.877 local terms energy: -143.002362 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -41.525 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -462.494121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.494121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.584295 (E_RNA) where: Base-Base interactions energy: -324.015 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.053 local terms energy: -146.515995 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -422.745537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.745537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.323120 (E_RNA) where: Base-Base interactions energy: -284.493 where: short stacking energy: -135.020 Base-Backbone interact. energy: -0.005 local terms energy: -139.825253 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.578 (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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -432.793320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.793320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.428765 (E_RNA) where: Base-Base interactions energy: -304.590 where: short stacking energy: -124.073 Base-Backbone interact. energy: -0.324 local terms energy: -135.514911 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -34.854 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: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -367.278368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.278368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.697407 (E_RNA) where: Base-Base interactions energy: -255.859 where: short stacking energy: -95.806 Base-Backbone interact. energy: -0.811 local terms energy: -116.027543 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -382.974936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.974936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.466313 (E_RNA) where: Base-Base interactions energy: -256.893 where: short stacking energy: -109.513 Base-Backbone interact. energy: 1.828 local terms energy: -129.401991 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 1.491 (S_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: 313 Temperature: 0.900000 Total energy: -544.818433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.818433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.729757 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.573 local terms energy: -173.370749 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -504.893008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.095861 (E_RNA) where: Base-Base interactions energy: -357.424 where: short stacking energy: -140.462 Base-Backbone interact. energy: 0.377 local terms energy: -154.048200 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -523.361944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.027897 (E_RNA) where: Base-Base interactions energy: -376.112 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.103 local terms energy: -152.813211 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -41.884 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -501.035200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.763997 (E_RNA) where: Base-Base interactions energy: -351.254 where: short stacking energy: -147.476 Base-Backbone interact. energy: 0.478 local terms energy: -155.987882 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -41.319 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -492.369323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.369323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.327441 (E_RNA) where: Base-Base interactions energy: -336.925 where: short stacking energy: -155.091 Base-Backbone interact. energy: -1.230 local terms energy: -162.172650 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 7.958 (S_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: 313 Temperature: 1.150000 Total energy: -446.259907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.259907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.442355 (E_RNA) where: Base-Base interactions energy: -316.019 where: short stacking energy: -130.023 Base-Backbone interact. energy: -0.712 local terms energy: -136.711138 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -38.695 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -430.041632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.041632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.917424 (E_RNA) where: Base-Base interactions energy: -297.787 where: short stacking energy: -128.128 Base-Backbone interact. energy: -1.122 local terms energy: -133.008450 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -39.335 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -413.594908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.594908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.425063 (E_RNA) where: Base-Base interactions energy: -286.260 where: short stacking energy: -114.212 Base-Backbone interact. energy: 1.668 local terms energy: -133.833228 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 4.830 (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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -369.257429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.257429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.512761 (E_RNA) where: Base-Base interactions energy: -243.958 where: short stacking energy: -104.471 Base-Backbone interact. energy: 1.318 local terms energy: -128.872567 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -29.565 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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -361.278235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.278235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.010177 (E_RNA) where: Base-Base interactions energy: -248.980 where: short stacking energy: -97.055 Base-Backbone interact. energy: -1.435 local terms energy: -113.595172 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -527.333147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.333147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.799073 (E_RNA) where: Base-Base interactions energy: -370.606 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.396 local terms energy: -160.797027 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 4.466 (S_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: 314 Temperature: 0.950000 Total energy: -538.958142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.958142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162787 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.127 local terms energy: -163.754118 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -514.863193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.863193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858502 (E_RNA) where: Base-Base interactions energy: -370.185 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.397 local terms energy: -151.276479 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -40.161 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: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -501.138879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.138879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.063749 (E_RNA) where: Base-Base interactions energy: -359.986 where: short stacking energy: -156.048 Base-Backbone interact. energy: 0.849 local terms energy: -147.926037 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 5.925 (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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -492.855069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.855069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.319270 (E_RNA) where: Base-Base interactions energy: -339.280 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.132 local terms energy: -157.906996 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -41.736 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -454.018718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.018718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.343284 (E_RNA) where: Base-Base interactions energy: -316.184 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.215 local terms energy: -141.944911 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -36.778 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -380.844160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.844160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.018670 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -92.230 Base-Backbone interact. energy: -1.041 local terms energy: -119.038786 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -383.587011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.587011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.477350 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.336 local terms energy: -119.187544 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -24.878 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -385.102518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.102518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.468890 (E_RNA) where: Base-Base interactions energy: -267.172 where: short stacking energy: -104.661 Base-Backbone interact. energy: -0.071 local terms energy: -123.225733 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -27.674 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -361.003031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.003031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.192680 (E_RNA) where: Base-Base interactions energy: -244.220 where: short stacking energy: -99.664 Base-Backbone interact. energy: -0.541 local terms energy: -120.431608 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -529.622757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.944722 (E_RNA) where: Base-Base interactions energy: -376.573 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.304 local terms energy: -157.068571 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -544.430514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.430514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548654 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.042 local terms energy: -158.228717 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -46.083 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -518.619908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.619908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645877 (E_RNA) where: Base-Base interactions energy: -359.707 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.587 local terms energy: -166.352161 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -509.291930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.291930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.768121 (E_RNA) where: Base-Base interactions energy: -361.272 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.230 local terms energy: -153.265398 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -493.102534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.102534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.732683 (E_RNA) where: Base-Base interactions energy: -352.023 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.589 local terms energy: -143.120229 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -464.294947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.294947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.477529 (E_RNA) where: Base-Base interactions energy: -329.501 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.154 local terms energy: -141.822486 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -38.189 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: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -396.886135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.886135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.477937 (E_RNA) where: Base-Base interactions energy: -281.049 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.280 local terms energy: -116.148942 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -401.320025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.320025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.401860 (E_RNA) where: Base-Base interactions energy: -279.801 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.453 local terms energy: -124.147318 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -24.793 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -385.103867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.103867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.138825 (E_RNA) where: Base-Base interactions energy: -257.390 where: short stacking energy: -100.315 Base-Backbone interact. energy: -0.339 local terms energy: -129.409534 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -28.178 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -369.444507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.444507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.112022 (E_RNA) where: Base-Base interactions energy: -255.946 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.334 local terms energy: -113.831538 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -24.675 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -536.664041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.664041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.004489 (E_RNA) where: Base-Base interactions energy: -381.094 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.240 local terms energy: -160.670477 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -46.903 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -517.712740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.349130 (E_RNA) where: Base-Base interactions energy: -362.818 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.734 local terms energy: -160.796617 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -49.306 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -510.282324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.282324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.786719 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -145.478 Base-Backbone interact. energy: -0.048 local terms energy: -153.936228 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -44.414 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: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -504.737746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.737746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.969819 (E_RNA) where: Base-Base interactions energy: -350.698 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.040 local terms energy: -158.232119 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -47.082 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -489.017567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.017567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.703745 (E_RNA) where: Base-Base interactions energy: -332.035 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.002 local terms energy: -161.666493 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -40.714 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: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -459.541787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.541787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.554808 (E_RNA) where: Base-Base interactions energy: -332.018 where: short stacking energy: -136.954 Base-Backbone interact. energy: -0.433 local terms energy: -133.104118 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -34.543 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -413.607576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.607576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.481296 (E_RNA) where: Base-Base interactions energy: -270.374 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.345 local terms energy: -147.761618 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -34.701 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -373.371549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.371549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.643725 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -99.792 Base-Backbone interact. energy: -1.450 local terms energy: -117.482700 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -25.646 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: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -377.674130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.674130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.227023 (E_RNA) where: Base-Base interactions energy: -264.646 where: short stacking energy: -110.894 Base-Backbone interact. energy: 0.272 local terms energy: -117.853060 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -24.299 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -353.468875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.468875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.975492 (E_RNA) where: Base-Base interactions energy: -257.113 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.091 local terms energy: -99.770840 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -539.591727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.591727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.265928 (E_RNA) where: Base-Base interactions energy: -385.432 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.181 local terms energy: -160.652815 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -45.801 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: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -537.062134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597418 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.040 local terms energy: -163.060968 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -47.742 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -502.915555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.915555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.336692 (E_RNA) where: Base-Base interactions energy: -354.120 where: short stacking energy: -148.543 Base-Backbone interact. energy: -1.610 local terms energy: -152.606907 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -42.573 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -496.565708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.565708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.879254 (E_RNA) where: Base-Base interactions energy: -357.184 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.859 local terms energy: -143.836313 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -44.075 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -496.547327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.547327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.719135 (E_RNA) where: Base-Base interactions energy: -357.632 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.577 local terms energy: -143.509731 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -462.797626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.797626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.039475 (E_RNA) where: Base-Base interactions energy: -317.318 where: short stacking energy: -145.041 Base-Backbone interact. energy: -1.013 local terms energy: -150.708490 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -40.170 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: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -392.697142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.697142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.188589 (E_RNA) where: Base-Base interactions energy: -275.476 where: short stacking energy: -111.518 Base-Backbone interact. energy: -0.216 local terms energy: -122.496785 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -30.339 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -383.603583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.603583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.766012 (E_RNA) where: Base-Base interactions energy: -268.992 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.972 local terms energy: -115.801819 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -23.659 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: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -359.180909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.180909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.562665 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -94.015 Base-Backbone interact. energy: -1.674 local terms energy: -101.889475 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -15.328 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -358.039703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.039703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.006681 (E_RNA) where: Base-Base interactions energy: -262.137 where: short stacking energy: -103.943 Base-Backbone interact. energy: 0.493 local terms energy: -98.362121 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 1.967 (S_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: 318 Temperature: 0.900000 Total energy: -546.504097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960702 (E_RNA) where: Base-Base interactions energy: -387.391 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.147 local terms energy: -165.422628 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -47.011 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: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -527.809328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.809328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633831 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.447 local terms energy: -166.440481 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -44.714 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -500.395659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.395659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.180574 (E_RNA) where: Base-Base interactions energy: -352.934 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.005 local terms energy: -154.242319 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.135 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -496.096710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.096710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.334888 (E_RNA) where: Base-Base interactions energy: -341.242 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.116 local terms energy: -161.977041 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -46.308 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -482.559002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.559002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.843244 (E_RNA) where: Base-Base interactions energy: -343.716 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.238 local terms energy: -145.889781 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -39.531 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -466.154211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.154211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851000 (E_RNA) where: Base-Base interactions energy: -332.336 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.097 local terms energy: -139.418193 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -403.648768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.648768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.890555 (E_RNA) where: Base-Base interactions energy: -282.382 where: short stacking energy: -119.714 Base-Backbone interact. energy: 1.260 local terms energy: -123.768378 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 1.242 (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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -386.263481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.263481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.038917 (E_RNA) where: Base-Base interactions energy: -261.777 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.707 local terms energy: -125.554906 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -419.879705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.879705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.520399 (E_RNA) where: Base-Base interactions energy: -301.587 where: short stacking energy: -125.197 Base-Backbone interact. energy: 3.863 local terms energy: -124.795981 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -373.760681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.760681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.166418 (E_RNA) where: Base-Base interactions energy: -269.301 where: short stacking energy: -110.631 Base-Backbone interact. energy: 0.075 local terms energy: -105.939751 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -542.086897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.086897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.065853 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.169 local terms energy: -163.212730 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -47.847 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -523.723339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.723339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.300304 (E_RNA) where: Base-Base interactions energy: -364.485 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.007 local terms energy: -163.808025 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -521.352120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.352120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.075008 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.356 local terms energy: -158.640873 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -517.817151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.817151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.004814 (E_RNA) where: Base-Base interactions energy: -363.674 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.640 local terms energy: -157.690653 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -41.520 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -467.180538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.180538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.798847 (E_RNA) where: Base-Base interactions energy: -334.820 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.321 local terms energy: -137.658034 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -39.695 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: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -449.516349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.516349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.560416 (E_RNA) where: Base-Base interactions energy: -302.010 where: short stacking energy: -131.361 Base-Backbone interact. energy: -0.151 local terms energy: -149.399422 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -479.394989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.394989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.441058 (E_RNA) where: Base-Base interactions energy: -346.158 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.014 local terms energy: -137.269781 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -44.475 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: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -408.578666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.578666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.293353 (E_RNA) where: Base-Base interactions energy: -271.740 where: short stacking energy: -120.624 Base-Backbone interact. energy: 1.956 local terms energy: -140.509239 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -392.147925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.147925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.320396 (E_RNA) where: Base-Base interactions energy: -274.833 where: short stacking energy: -114.464 Base-Backbone interact. energy: -0.064 local terms energy: -119.422827 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -343.337781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.337781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.887823 (E_RNA) where: Base-Base interactions energy: -231.511 where: short stacking energy: -104.497 Base-Backbone interact. energy: -0.711 local terms energy: -114.665915 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -533.452634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.406669 (E_RNA) where: Base-Base interactions energy: -375.422 where: short stacking energy: -173.516 Base-Backbone interact. energy: -1.322 local terms energy: -162.663009 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.371 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -535.242494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.242494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.807540 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.769 local terms energy: -159.758558 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -48.694 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: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -522.634008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.634008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530500 (E_RNA) where: Base-Base interactions energy: -370.020 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.655 local terms energy: -156.854938 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -521.152935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.152935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.340188 (E_RNA) where: Base-Base interactions energy: -365.680 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.477 local terms energy: -160.182524 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -41.352 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: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -439.724524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.724524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.329192 (E_RNA) where: Base-Base interactions energy: -307.598 where: short stacking energy: -132.761 Base-Backbone interact. energy: -1.069 local terms energy: -134.662575 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 3.605 (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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -458.202128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.202128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.447073 (E_RNA) where: Base-Base interactions energy: -323.767 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.285 local terms energy: -139.395481 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -37.686 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -444.541572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.541572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.705334 (E_RNA) where: Base-Base interactions energy: -312.918 where: short stacking energy: -133.078 Base-Backbone interact. energy: -0.098 local terms energy: -135.689594 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -382.749651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.759662 (E_RNA) where: Base-Base interactions energy: -255.398 where: short stacking energy: -113.358 Base-Backbone interact. energy: -0.773 local terms energy: -132.588756 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -26.953 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -370.730497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.730497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.026642 (E_RNA) where: Base-Base interactions energy: -258.655 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.237 local terms energy: -114.134808 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -25.867 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: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -363.536443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.536443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.450238 (E_RNA) where: Base-Base interactions energy: -249.734 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.576 local terms energy: -119.140111 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -28.962 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -530.756007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.756007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023054 (E_RNA) where: Base-Base interactions energy: -365.658 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.062 local terms energy: -170.302903 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -526.398430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.398430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.059406 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.845 local terms energy: -155.066754 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.921 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -532.455074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.245002 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.205 local terms energy: -162.303185 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -43.508 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -495.379348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.379348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.362875 (E_RNA) where: Base-Base interactions energy: -340.130 where: short stacking energy: -148.158 Base-Backbone interact. energy: -0.440 local terms energy: -161.793606 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 6.984 (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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -490.754114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.754114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.274329 (E_RNA) where: Base-Base interactions energy: -351.398 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.467 local terms energy: -143.409158 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 4.520 (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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -484.927588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.927588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579085 (E_RNA) where: Base-Base interactions energy: -353.986 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.558 local terms energy: -140.034970 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 9.651 (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: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -450.348256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.348256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.734187 (E_RNA) where: Base-Base interactions energy: -317.500 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.299 local terms energy: -136.934712 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -31.339 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -404.279047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.279047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.662770 (E_RNA) where: Base-Base interactions energy: -287.892 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.022 local terms energy: -119.749306 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -390.683399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.683399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.751998 (E_RNA) where: Base-Base interactions energy: -264.612 where: short stacking energy: -113.820 Base-Backbone interact. energy: -1.183 local terms energy: -128.956817 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -31.376 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -337.108363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.207911 (E_RNA) where: Base-Base interactions energy: -224.972 where: short stacking energy: -93.729 Base-Backbone interact. energy: -0.293 local terms energy: -115.942067 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -14.333 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -529.076714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950008 (E_RNA) where: Base-Base interactions energy: -374.451 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.095 local terms energy: -159.404126 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.133 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: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -510.297865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.049881 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.211 local terms energy: -155.023971 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -41.198 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: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -513.286415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.286415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.861657 (E_RNA) where: Base-Base interactions energy: -377.950 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.181 local terms energy: -142.730815 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -38.288 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: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -497.110821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.110821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.000826 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.166 local terms energy: -152.376294 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 7.890 (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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -489.949246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.949246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.996641 (E_RNA) where: Base-Base interactions energy: -347.883 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.248 local terms energy: -147.866062 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -42.053 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -466.611568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.611568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.317563 (E_RNA) where: Base-Base interactions energy: -326.472 where: short stacking energy: -138.938 Base-Backbone interact. energy: 1.512 local terms energy: -149.357915 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 7.706 (S_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: 322 Temperature: 1.200000 Total energy: -431.010582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.010582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.870930 (E_RNA) where: Base-Base interactions energy: -290.803 where: short stacking energy: -132.197 Base-Backbone interact. energy: -0.557 local terms energy: -141.510095 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 1.860 (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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -443.317562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.317562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.018695 (E_RNA) where: Base-Base interactions energy: -316.093 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.831 local terms energy: -135.094036 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -351.523974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.523974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.536756 (E_RNA) where: Base-Base interactions energy: -234.138 where: short stacking energy: -100.261 Base-Backbone interact. energy: 1.497 local terms energy: -128.895264 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 10.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -382.520612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.520612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.236962 (E_RNA) where: Base-Base interactions energy: -270.421 where: short stacking energy: -110.340 Base-Backbone interact. energy: -2.257 local terms energy: -114.558546 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -24.785 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: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -527.325616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.365557 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.287 local terms energy: -170.817085 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.400 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: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -524.856059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.856059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.708814 (E_RNA) where: Base-Base interactions energy: -372.700 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.129 local terms energy: -158.880520 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 6.853 (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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -525.700922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.700922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.798002 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.084 local terms energy: -142.075902 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 5.097 (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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -497.452121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.452121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.722661 (E_RNA) where: Base-Base interactions energy: -351.269 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.307 local terms energy: -152.146492 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -42.871 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: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -499.473864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.473864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.244103 (E_RNA) where: Base-Base interactions energy: -339.528 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.484 local terms energy: -167.232519 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.606 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: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -448.484731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.484731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.492636 (E_RNA) where: Base-Base interactions energy: -319.349 where: short stacking energy: -135.240 Base-Backbone interact. energy: 1.919 local terms energy: -133.062282 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -411.905268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.905268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.575483 (E_RNA) where: Base-Base interactions energy: -293.019 where: short stacking energy: -113.277 Base-Backbone interact. energy: -0.623 local terms energy: -120.932744 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -437.746901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.746901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.055851 (E_RNA) where: Base-Base interactions energy: -309.110 where: short stacking energy: -124.770 Base-Backbone interact. energy: -0.638 local terms energy: -135.308352 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -351.245972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.245972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.068450 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -93.564 Base-Backbone interact. energy: -1.295 local terms energy: -114.137449 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -366.412056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.412056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.885966 (E_RNA) where: Base-Base interactions energy: -249.189 where: short stacking energy: -100.263 Base-Backbone interact. energy: -0.337 local terms energy: -123.360151 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.432 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -525.952219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.952219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937989 (E_RNA) where: Base-Base interactions energy: -365.429 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.727 local terms energy: -165.781276 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -52.503 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -523.421448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.421448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.641378 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.602 local terms energy: -167.742610 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -513.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078078 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.183 local terms energy: -156.772239 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -46.656 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -516.684177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.684177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.645584 (E_RNA) where: Base-Base interactions energy: -368.571 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.221 local terms energy: -154.853058 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -44.881 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: 324 Temperature: 1.100000 Total energy: -490.901955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.901955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.173866 (E_RNA) where: Base-Base interactions energy: -346.302 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.253 local terms energy: -150.618801 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -42.899 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -433.879406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.879406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.634600 (E_RNA) where: Base-Base interactions energy: -295.330 where: short stacking energy: -131.658 Base-Backbone interact. energy: -0.192 local terms energy: -139.112716 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -441.803519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.803519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.700934 (E_RNA) where: Base-Base interactions energy: -307.854 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.023 local terms energy: -139.823597 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -41.721 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -412.836892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.836892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.299449 (E_RNA) where: Base-Base interactions energy: -282.093 where: short stacking energy: -122.090 Base-Backbone interact. energy: 0.958 local terms energy: -133.164692 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -430.342106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.342106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.018917 (E_RNA) where: Base-Base interactions energy: -300.321 where: short stacking energy: -137.827 Base-Backbone interact. energy: -1.366 local terms energy: -131.331707 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -345.963227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.963227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.502318 (E_RNA) where: Base-Base interactions energy: -249.035 where: short stacking energy: -91.861 Base-Backbone interact. energy: -3.071 local terms energy: -101.396599 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 7.539 (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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -521.709051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.709051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525826 (E_RNA) where: Base-Base interactions energy: -378.556 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.531 local terms energy: -150.439224 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 7.817 (S_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: 325 Temperature: 0.950000 Total energy: -530.337502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.250770 (E_RNA) where: Base-Base interactions energy: -368.081 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.326 local terms energy: -167.844177 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -503.229201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.876842 (E_RNA) where: Base-Base interactions energy: -363.058 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.869 local terms energy: -143.950515 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 4.648 (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: 325 Temperature: 1.050000 Total energy: -512.002273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.002273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.595702 (E_RNA) where: Base-Base interactions energy: -358.748 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.383 local terms energy: -160.464100 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -47.100 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: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -483.214969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.214969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.766197 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.789 local terms energy: -141.599612 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 6.551 (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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -465.724379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.724379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965055 (E_RNA) where: Base-Base interactions energy: -322.804 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.688 local terms energy: -149.472903 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -454.513677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.513677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.671726 (E_RNA) where: Base-Base interactions energy: -328.112 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.171 local terms energy: -128.388663 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 2.158 (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: 325 Temperature: 1.250000 Total energy: -406.620757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.620757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.515545 (E_RNA) where: Base-Base interactions energy: -283.370 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.132 local terms energy: -126.013294 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -37.077 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -386.522782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.522782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.083179 (E_RNA) where: Base-Base interactions energy: -265.125 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.339 local terms energy: -122.619894 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -336.454368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.454368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.899833 (E_RNA) where: Base-Base interactions energy: -247.453 where: short stacking energy: -91.160 Base-Backbone interact. energy: -1.139 local terms energy: -94.307446 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -15.441 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -528.161649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.161649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.056827 (E_RNA) where: Base-Base interactions energy: -383.152 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.069 local terms energy: -151.835659 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 6.895 (S_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: 326 Temperature: 0.950000 Total energy: -514.448215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.078819 (E_RNA) where: Base-Base interactions energy: -360.534 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.517 local terms energy: -160.027154 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -47.536 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -529.704709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.704709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062053 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.127 local terms energy: -160.637574 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -45.528 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: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -499.192283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.192283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.922501 (E_RNA) where: Base-Base interactions energy: -358.063 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.016 local terms energy: -147.843972 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -45.969 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -480.675532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.675532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097965 (E_RNA) where: Base-Base interactions energy: -340.753 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.842 local terms energy: -142.503478 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 3.422 (S_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: 326 Temperature: 1.150000 Total energy: -476.103041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.103041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.144656 (E_RNA) where: Base-Base interactions energy: -341.618 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.103 local terms energy: -139.424285 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -42.925 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -429.667351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.667351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.258232 (E_RNA) where: Base-Base interactions energy: -307.760 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.451 local terms energy: -124.047535 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 2.591 (S_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: 326 Temperature: 1.250000 Total energy: -414.017585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.017585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.117528 (E_RNA) where: Base-Base interactions energy: -292.802 where: short stacking energy: -124.684 Base-Backbone interact. energy: 3.375 local terms energy: -125.689845 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -35.113 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -417.841585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.841585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.935314 (E_RNA) where: Base-Base interactions energy: -302.838 where: short stacking energy: -113.504 Base-Backbone interact. energy: -1.162 local terms energy: -114.936005 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 1.094 (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: 326 Temperature: 1.350000 Total energy: -355.334794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.334794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.431161 (E_RNA) where: Base-Base interactions energy: -253.713 where: short stacking energy: -95.615 Base-Backbone interact. energy: -1.247 local terms energy: -101.471501 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -540.055930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.055930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.578938 (E_RNA) where: Base-Base interactions energy: -376.716 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.746 local terms energy: -168.117328 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.817 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -537.841912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.841912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.415705 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.136 local terms energy: -169.718587 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -46.692 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: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -513.678707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.678707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.853796 (E_RNA) where: Base-Base interactions energy: -364.129 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.367 local terms energy: -155.358646 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.448 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -473.625813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.625813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.312370 (E_RNA) where: Base-Base interactions energy: -341.653 where: short stacking energy: -149.496 Base-Backbone interact. energy: 0.015 local terms energy: -135.674042 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -39.051 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: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -469.123652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.123652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333333 (E_RNA) where: Base-Base interactions energy: -326.672 where: short stacking energy: -138.378 Base-Backbone interact. energy: 0.923 local terms energy: -150.583918 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -37.307 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -450.308453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.308453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.182841 (E_RNA) where: Base-Base interactions energy: -313.258 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.012 local terms energy: -142.912111 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -41.625 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -401.119365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.119365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.827958 (E_RNA) where: Base-Base interactions energy: -269.915 where: short stacking energy: -122.373 Base-Backbone interact. energy: 2.185 local terms energy: -135.097312 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 1.709 (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: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -409.958823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.958823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.939629 (E_RNA) where: Base-Base interactions energy: -275.306 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.583 local terms energy: -135.050086 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.981 (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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -390.575311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.575311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.864868 (E_RNA) where: Base-Base interactions energy: -273.421 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.149 local terms energy: -118.294602 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -28.851 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -360.768800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.768800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.044904 (E_RNA) where: Base-Base interactions energy: -255.902 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.212 local terms energy: -107.931704 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 3.276 (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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -545.464716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.464716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.559694 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.130 local terms energy: -166.308951 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -50.074 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -523.675154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.675154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.992391 (E_RNA) where: Base-Base interactions energy: -375.139 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.890 local terms energy: -152.963733 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -39.127 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -494.399261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.399261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.909475 (E_RNA) where: Base-Base interactions energy: -343.175 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.832 local terms energy: -157.902323 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 7.510 (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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -490.390727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.390727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.598578 (E_RNA) where: Base-Base interactions energy: -346.862 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.278 local terms energy: -149.458664 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 6.208 (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: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -469.900990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.900990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.109601 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.174 local terms energy: -153.133887 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -463.034974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.824176 (E_RNA) where: Base-Base interactions energy: -335.854 where: short stacking energy: -126.931 Base-Backbone interact. energy: 0.009 local terms energy: -130.979265 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 3.789 (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: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -453.135800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.135800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.493980 (E_RNA) where: Base-Base interactions energy: -316.052 where: short stacking energy: -131.734 Base-Backbone interact. energy: -1.429 local terms energy: -138.012579 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -388.688054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.688054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.311303 (E_RNA) where: Base-Base interactions energy: -262.795 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.139 local terms energy: -127.377033 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -404.023250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.023250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.092386 (E_RNA) where: Base-Base interactions energy: -284.646 where: short stacking energy: -120.028 Base-Backbone interact. energy: 0.159 local terms energy: -121.605396 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -391.668944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.668944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.348004 (E_RNA) where: Base-Base interactions energy: -275.525 where: short stacking energy: -101.023 Base-Backbone interact. energy: -0.707 local terms energy: -117.115827 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 1.679 (S_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: 329 Temperature: 0.900000 Total energy: -539.898647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.898647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.768143 (E_RNA) where: Base-Base interactions energy: -378.625 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.111 local terms energy: -167.032881 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 5.869 (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: 329 Temperature: 0.950000 Total energy: -532.868597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.734985 (E_RNA) where: Base-Base interactions energy: -393.451 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.065 local terms energy: -146.218795 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -46.814 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: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -489.221587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.221587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.038249 (E_RNA) where: Base-Base interactions energy: -339.396 where: short stacking energy: -151.005 Base-Backbone interact. energy: -1.573 local terms energy: -154.069340 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -45.053 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -513.046872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.145051 (E_RNA) where: Base-Base interactions energy: -361.929 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.139 local terms energy: -156.076603 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -43.642 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -479.140258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.140258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770687 (E_RNA) where: Base-Base interactions energy: -333.654 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.259 local terms energy: -151.857879 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.997 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -453.813035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.813035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.142996 (E_RNA) where: Base-Base interactions energy: -328.185 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.780 local terms energy: -129.178281 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -34.506 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: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -454.119961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.119961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727553 (E_RNA) where: Base-Base interactions energy: -330.816 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.993 local terms energy: -126.919115 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 4.608 (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: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -401.771641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.771641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.430675 (E_RNA) where: Base-Base interactions energy: -277.864 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.475 local terms energy: -126.091273 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -27.014 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: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -379.763448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.763448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.116954 (E_RNA) where: Base-Base interactions energy: -267.400 where: short stacking energy: -110.852 Base-Backbone interact. energy: -0.311 local terms energy: -114.405767 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -404.578106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.578106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.428891 (E_RNA) where: Base-Base interactions energy: -277.256 where: short stacking energy: -119.026 Base-Backbone interact. energy: -1.187 local terms energy: -127.986048 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -536.179523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.705670 (E_RNA) where: Base-Base interactions energy: -381.420 where: short stacking energy: -145.663 Base-Backbone interact. energy: -1.708 local terms energy: -159.577326 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -45.864 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -519.899521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.899521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223144 (E_RNA) where: Base-Base interactions energy: -367.500 where: short stacking energy: -150.360 Base-Backbone interact. energy: -1.069 local terms energy: -156.654728 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -43.820 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -510.703898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.703898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.595338 (E_RNA) where: Base-Base interactions energy: -363.644 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.832 local terms energy: -153.119475 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 6.891 (S_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: 330 Temperature: 1.050000 Total energy: -502.526763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.526763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.629917 (E_RNA) where: Base-Base interactions energy: -346.419 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.003 local terms energy: -162.207432 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -470.623964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.623964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.184935 (E_RNA) where: Base-Base interactions energy: -327.102 where: short stacking energy: -141.418 Base-Backbone interact. energy: -1.374 local terms energy: -150.709484 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 8.561 (S_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: 330 Temperature: 1.150000 Total energy: -474.447430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.447430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.712854 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -146.198 Base-Backbone interact. energy: -1.284 local terms energy: -149.463794 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 5.265 (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: 330 Temperature: 1.200000 Total energy: -455.345149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.345149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.957724 (E_RNA) where: Base-Base interactions energy: -317.349 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.237 local terms energy: -142.371830 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 4.613 (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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -433.182730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.182730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.631357 (E_RNA) where: Base-Base interactions energy: -313.156 where: short stacking energy: -123.618 Base-Backbone interact. energy: -0.649 local terms energy: -127.827256 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 8.449 (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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -396.679709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.679709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.328503 (E_RNA) where: Base-Base interactions energy: -268.995 where: short stacking energy: -108.565 Base-Backbone interact. energy: -0.108 local terms energy: -130.226031 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -385.570355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.570355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.638038 (E_RNA) where: Base-Base interactions energy: -274.268 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.402 local terms energy: -112.967271 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -529.627316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.627316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.546630 (E_RNA) where: Base-Base interactions energy: -378.889 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.376 local terms energy: -156.281731 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -522.836102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.836102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.404089 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.050 local terms energy: -151.301313 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -494.845972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.845972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.740015 (E_RNA) where: Base-Base interactions energy: -334.640 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.470 local terms energy: -163.629566 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -506.759412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.759412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689136 (E_RNA) where: Base-Base interactions energy: -349.529 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.000 local terms energy: -163.159492 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -50.210 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -471.808653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.808653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.906216 (E_RNA) where: Base-Base interactions energy: -336.296 where: short stacking energy: -139.274 Base-Backbone interact. energy: -1.306 local terms energy: -139.304724 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -31.374 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -479.184165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.184165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.547682 (E_RNA) where: Base-Base interactions energy: -336.819 where: short stacking energy: -134.566 Base-Backbone interact. energy: -0.727 local terms energy: -148.001099 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -451.408091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.408091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.379795 (E_RNA) where: Base-Base interactions energy: -312.908 where: short stacking energy: -123.996 Base-Backbone interact. energy: -0.301 local terms energy: -146.170840 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 7.972 (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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -443.426222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.426222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.754613 (E_RNA) where: Base-Base interactions energy: -314.956 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.045 local terms energy: -137.753165 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 9.328 (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: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -391.342621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.342621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.858639 (E_RNA) where: Base-Base interactions energy: -270.797 where: short stacking energy: -117.045 Base-Backbone interact. energy: -0.612 local terms energy: -121.449164 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -25.843 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -393.014021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.014021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.924134 (E_RNA) where: Base-Base interactions energy: -278.265 where: short stacking energy: -114.856 Base-Backbone interact. energy: 4.452 local terms energy: -121.110448 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 1.910 (S_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: -531.511165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999084 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.309 local terms energy: -160.696134 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.448 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: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -525.858935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.015274 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.549 local terms energy: -166.099015 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 6.156 (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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -512.532015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.532015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.927854 (E_RNA) where: Base-Base interactions energy: -362.849 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.472 local terms energy: -152.606328 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -46.880 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -487.310586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.310586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.623043 (E_RNA) where: Base-Base interactions energy: -338.964 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.168 local terms energy: -151.491057 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -474.367549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.367549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.198751 (E_RNA) where: Base-Base interactions energy: -333.471 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.016 local terms energy: -145.711720 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 4.831 (S_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: 332 Temperature: 1.150000 Total energy: -474.563596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.563596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.690073 (E_RNA) where: Base-Base interactions energy: -350.967 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.450 local terms energy: -131.272978 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -446.600460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.600460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.584484 (E_RNA) where: Base-Base interactions energy: -313.148 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.916 local terms energy: -137.520920 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 4.984 (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: 332 Temperature: 1.250000 Total energy: -423.864036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.864036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.046760 (E_RNA) where: Base-Base interactions energy: -308.952 where: short stacking energy: -135.855 Base-Backbone interact. energy: -2.013 local terms energy: -121.082257 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -383.590182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.590182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.422717 (E_RNA) where: Base-Base interactions energy: -264.792 where: short stacking energy: -113.546 Base-Backbone interact. energy: -0.459 local terms energy: -120.171906 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -403.373349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.373349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.250903 (E_RNA) where: Base-Base interactions energy: -272.344 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.166 local terms energy: -133.741714 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 2.878 (S_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: -529.334170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.334170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.608922 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.122 local terms energy: -165.141645 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.987 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -525.102169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.102169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.871592 (E_RNA) where: Base-Base interactions energy: -368.824 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.371 local terms energy: -162.676684 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -44.993 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -521.091541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.883693 (E_RNA) where: Base-Base interactions energy: -363.897 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.161 local terms energy: -161.825518 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 4.792 (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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -479.558296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.558296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.468006 (E_RNA) where: Base-Base interactions energy: -334.397 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.946 local terms energy: -148.124842 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -43.237 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -485.100053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.100053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.665081 (E_RNA) where: Base-Base interactions energy: -341.322 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.239 local terms energy: -150.103560 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -45.853 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -457.913528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.913528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.291862 (E_RNA) where: Base-Base interactions energy: -326.159 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.255 local terms energy: -136.877168 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -465.432365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.432365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.521699 (E_RNA) where: Base-Base interactions energy: -333.351 where: short stacking energy: -135.820 Base-Backbone interact. energy: 0.291 local terms energy: -137.462532 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -461.067003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.067003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.104105 (E_RNA) where: Base-Base interactions energy: -332.724 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.141 local terms energy: -133.239243 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -44.152 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -417.287636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.287636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.993322 (E_RNA) where: Base-Base interactions energy: -295.204 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.895 local terms energy: -129.894933 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 8.706 (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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -396.833039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.833039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.910651 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -129.700 Base-Backbone interact. energy: -0.312 local terms energy: -128.186006 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 3.078 (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: 334 Temperature: 0.900000 Total energy: -534.544738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.544738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.579152 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.677 local terms energy: -161.550267 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -525.125426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.125426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.350332 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.907 local terms energy: -161.652090 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.640 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -524.273654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.273654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.591482 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.092 local terms energy: -155.278875 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -45.186 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -477.763622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.763622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.951697 (E_RNA) where: Base-Base interactions energy: -332.087 where: short stacking energy: -140.795 Base-Backbone interact. energy: -2.802 local terms energy: -148.062609 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -37.281 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -474.069954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.069954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.953962 (E_RNA) where: Base-Base interactions energy: -331.194 where: short stacking energy: -146.004 Base-Backbone interact. energy: -0.209 local terms energy: -149.550389 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -44.669 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: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -463.723852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.723852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.853753 (E_RNA) where: Base-Base interactions energy: -323.836 where: short stacking energy: -137.803 Base-Backbone interact. energy: -0.373 local terms energy: -145.645145 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -43.478 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -482.390381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.390381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.283329 (E_RNA) where: Base-Base interactions energy: -351.574 where: short stacking energy: -149.027 Base-Backbone interact. energy: -1.344 local terms energy: -136.365966 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -38.079 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -456.513537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.513537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.965234 (E_RNA) where: Base-Base interactions energy: -321.691 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.088 local terms energy: -140.186062 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.097 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: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -360.646802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.646802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.376247 (E_RNA) where: Base-Base interactions energy: -244.026 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.826 local terms energy: -120.524390 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 4.729 (S_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: 334 Temperature: 1.350000 Total energy: -412.057419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.057419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.587707 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -120.915 Base-Backbone interact. energy: -0.156 local terms energy: -119.303993 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -30.622 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -536.899892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.899892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.534169 (E_RNA) where: Base-Base interactions energy: -377.841 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.810 local terms energy: -163.882964 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 5.634 (S_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: -514.496935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.496935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187028 (E_RNA) where: Base-Base interactions energy: -363.103 where: short stacking energy: -159.353 Base-Backbone interact. energy: -1.077 local terms energy: -155.007526 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 4.690 (S_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: 335 Temperature: 1.000000 Total energy: -506.382436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.382436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.432682 (E_RNA) where: Base-Base interactions energy: -361.082 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.946 local terms energy: -150.405180 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -40.337 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: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -486.566035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.014473 (E_RNA) where: Base-Base interactions energy: -340.940 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.062 local terms energy: -151.012416 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -47.546 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: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -482.702309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.702309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.258800 (E_RNA) where: Base-Base interactions energy: -351.710 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.703 local terms energy: -135.845889 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -467.346381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.346381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.815948 (E_RNA) where: Base-Base interactions energy: -343.436 where: short stacking energy: -133.291 Base-Backbone interact. energy: -1.139 local terms energy: -130.240832 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -463.472125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.472125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.213848 (E_RNA) where: Base-Base interactions energy: -322.150 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.006 local terms energy: -149.057273 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -443.984304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.984304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.808129 (E_RNA) where: Base-Base interactions energy: -328.857 where: short stacking energy: -133.694 Base-Backbone interact. energy: 0.783 local terms energy: -121.733743 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 5.824 (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: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -370.883828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.883828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.318000 (E_RNA) where: Base-Base interactions energy: -264.760 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.366 local terms energy: -109.192786 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -27.470 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -386.636087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.636087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.240723 (E_RNA) where: Base-Base interactions energy: -270.440 where: short stacking energy: -111.674 Base-Backbone interact. energy: -0.255 local terms energy: -119.546204 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 3.605 (S_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: 336 Temperature: 0.900000 Total energy: -517.846754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.846754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897221 (E_RNA) where: Base-Base interactions energy: -361.286 where: short stacking energy: -154.746 Base-Backbone interact. energy: -1.042 local terms energy: -161.569424 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.651 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -519.569724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.569724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.634511 (E_RNA) where: Base-Base interactions energy: -366.039 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.096 local terms energy: -159.499623 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -48.627 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -496.500912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.500912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.285980 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.508 local terms energy: -148.530556 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 5.785 (S_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: 336 Temperature: 1.050000 Total energy: -487.318184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.318184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.739921 (E_RNA) where: Base-Base interactions energy: -346.001 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.659 local terms energy: -148.079170 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 7.422 (S_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: -488.366484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.366484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.533140 (E_RNA) where: Base-Base interactions energy: -353.364 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.870 local terms energy: -138.299569 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 4.167 (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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -476.587030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.587030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.822260 (E_RNA) where: Base-Base interactions energy: -345.713 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.272 local terms energy: -135.837227 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.423 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -441.449352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.449352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.636815 (E_RNA) where: Base-Base interactions energy: -315.128 where: short stacking energy: -131.925 Base-Backbone interact. energy: -0.583 local terms energy: -131.926296 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -32.740 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -432.758451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.758451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.299003 (E_RNA) where: Base-Base interactions energy: -310.693 where: short stacking energy: -128.683 Base-Backbone interact. energy: 0.174 local terms energy: -129.780603 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -35.646 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -407.086550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.086550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.172302 (E_RNA) where: Base-Base interactions energy: -268.209 where: short stacking energy: -114.693 Base-Backbone interact. energy: -1.453 local terms energy: -138.510427 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 1.086 (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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -392.084356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.084356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.711399 (E_RNA) where: Base-Base interactions energy: -268.505 where: short stacking energy: -118.954 Base-Backbone interact. energy: -1.118 local terms energy: -124.088772 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -30.875 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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -528.715134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.715134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.250679 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.120 local terms energy: -158.749901 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 7.536 (S_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: -513.637518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.604694 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -142.589 Base-Backbone interact. energy: -0.279 local terms energy: -159.886538 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -42.925 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -524.717314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.717314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641897 (E_RNA) where: Base-Base interactions energy: -374.382 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.722 local terms energy: -155.538185 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -484.209184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.209184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.901329 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.006 local terms energy: -156.271893 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -44.289 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -471.866456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.866456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.932861 (E_RNA) where: Base-Base interactions energy: -331.195 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.009 local terms energy: -148.729748 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 8.066 (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: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -464.221945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.221945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.466307 (E_RNA) where: Base-Base interactions energy: -337.671 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.119 local terms energy: -131.676166 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -38.361 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -464.956561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.956561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.474722 (E_RNA) where: Base-Base interactions energy: -328.786 where: short stacking energy: -141.709 Base-Backbone interact. energy: -0.091 local terms energy: -139.598098 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -414.442510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.442510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.622106 (E_RNA) where: Base-Base interactions energy: -291.909 where: short stacking energy: -108.582 Base-Backbone interact. energy: -1.612 local terms energy: -125.100755 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 4.180 (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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -421.657552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.657552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.814921 (E_RNA) where: Base-Base interactions energy: -311.857 where: short stacking energy: -124.033 Base-Backbone interact. energy: 0.326 local terms energy: -117.284152 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -30.880 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -373.742284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.742284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.928437 (E_RNA) where: Base-Base interactions energy: -263.264 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.286 local terms energy: -112.378609 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -539.183262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.183262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941801 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.070 local terms energy: -165.031511 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 7.759 (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: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -517.935467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.935467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.535680 (E_RNA) where: Base-Base interactions energy: -369.710 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.029 local terms energy: -154.797563 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -44.936 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: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -529.374705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.374705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.966446 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.240 local terms energy: -164.306375 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -47.743 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -498.918819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.918819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.190237 (E_RNA) where: Base-Base interactions energy: -358.956 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.391 local terms energy: -147.843330 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -496.100895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.100895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.687775 (E_RNA) where: Base-Base interactions energy: -353.043 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.435 local terms energy: -149.210020 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -43.146 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: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -459.246017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.246017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.787627 (E_RNA) where: Base-Base interactions energy: -321.500 where: short stacking energy: -139.361 Base-Backbone interact. energy: 0.106 local terms energy: -145.392958 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -45.501 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -432.946406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.946406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.036133 (E_RNA) where: Base-Base interactions energy: -304.588 where: short stacking energy: -110.715 Base-Backbone interact. energy: -0.187 local terms energy: -130.260605 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -428.848621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.848621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.689514 (E_RNA) where: Base-Base interactions energy: -297.538 where: short stacking energy: -110.317 Base-Backbone interact. energy: 0.522 local terms energy: -136.673318 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 4.841 (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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -421.487792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.487792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.582875 (E_RNA) where: Base-Base interactions energy: -288.200 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.091 local terms energy: -140.291659 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -35.653 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -378.247373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.247373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.706463 (E_RNA) where: Base-Base interactions energy: -260.397 where: short stacking energy: -104.627 Base-Backbone interact. energy: -0.027 local terms energy: -119.282128 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 1.459 (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: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -545.460935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.199497 (E_RNA) where: Base-Base interactions energy: -379.662 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.179 local terms energy: -172.358813 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 6.739 (S_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: -530.797426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.797426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.107870 (E_RNA) where: Base-Base interactions energy: -371.890 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.120 local terms energy: -164.097464 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -45.689 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: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -511.932160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.932160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.545320 (E_RNA) where: Base-Base interactions energy: -361.727 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.336 local terms energy: -154.481582 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 4.613 (S_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: -504.147453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.147453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.817073 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.040 local terms energy: -146.866929 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -44.124 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -492.698612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.698612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591486 (E_RNA) where: Base-Base interactions energy: -349.400 where: short stacking energy: -152.371 Base-Backbone interact. energy: 0.279 local terms energy: -150.470570 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -48.559 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: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -443.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.256665 (E_RNA) where: Base-Base interactions energy: -307.386 where: short stacking energy: -125.963 Base-Backbone interact. energy: -0.310 local terms energy: -137.561046 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -448.123963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.123963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.119802 (E_RNA) where: Base-Base interactions energy: -307.559 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.342 local terms energy: -148.218895 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 7.996 (S_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: 339 Temperature: 1.250000 Total energy: -429.490210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.490210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.253357 (E_RNA) where: Base-Base interactions energy: -311.534 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.667 local terms energy: -124.052645 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 6.763 (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: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -384.007966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.007966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.821226 (E_RNA) where: Base-Base interactions energy: -266.637 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.218 local terms energy: -120.966616 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -398.695709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.695709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.763902 (E_RNA) where: Base-Base interactions energy: -277.667 where: short stacking energy: -119.810 Base-Backbone interact. energy: 0.181 local terms energy: -124.277953 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -31.172 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -532.217530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.217530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.903801 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.357 local terms energy: -167.684553 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.914 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: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -542.468782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.468782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.260487 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.256 local terms energy: -161.226469 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 6.792 (S_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: 340 Temperature: 1.000000 Total energy: -505.328221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.328221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.732986 (E_RNA) where: Base-Base interactions energy: -348.754 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.687 local terms energy: -161.292696 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -46.653 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -513.459158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.459158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.864383 (E_RNA) where: Base-Base interactions energy: -371.993 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.091 local terms energy: -148.780293 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -470.772862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.772862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.703095 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.580 local terms energy: -137.279765 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 3.930 (S_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: -438.267208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.267208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.378064 (E_RNA) where: Base-Base interactions energy: -312.658 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.276 local terms energy: -126.444073 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -458.318674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.318674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.118627 (E_RNA) where: Base-Base interactions energy: -333.555 where: short stacking energy: -149.337 Base-Backbone interact. energy: -1.015 local terms energy: -128.548248 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -428.534335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.534335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.195017 (E_RNA) where: Base-Base interactions energy: -299.077 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.211 local terms energy: -130.906429 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -38.715 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -405.359216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.359216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.356813 (E_RNA) where: Base-Base interactions energy: -289.939 where: short stacking energy: -119.903 Base-Backbone interact. energy: -1.677 local terms energy: -118.741228 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 4.998 (S_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: -397.122059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.122059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.307771 (E_RNA) where: Base-Base interactions energy: -279.077 where: short stacking energy: -113.957 Base-Backbone interact. energy: -2.177 local terms energy: -118.053096 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -544.119693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.119693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.924481 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.166 local terms energy: -162.414905 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -44.430 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: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -512.168412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.168412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.890880 (E_RNA) where: Base-Base interactions energy: -348.248 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.005 local terms energy: -168.637084 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -521.907881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.907881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.578965 (E_RNA) where: Base-Base interactions energy: -368.310 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.142 local terms energy: -157.127114 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 3.671 (S_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: 341 Temperature: 1.050000 Total energy: -480.284269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.284269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.556642 (E_RNA) where: Base-Base interactions energy: -334.582 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.358 local terms energy: -152.616433 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 7.272 (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: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -490.136554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.136554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.913055 (E_RNA) where: Base-Base interactions energy: -350.157 where: short stacking energy: -142.960 Base-Backbone interact. energy: -1.440 local terms energy: -144.315955 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -40.948 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -477.619335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.619335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.054620 (E_RNA) where: Base-Base interactions energy: -334.199 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.894 local terms energy: -149.962000 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 7.435 (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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -425.080764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.080764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.438795 (E_RNA) where: Base-Base interactions energy: -284.466 where: short stacking energy: -129.079 Base-Backbone interact. energy: -1.429 local terms energy: -142.543575 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 3.358 (S_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: 341 Temperature: 1.250000 Total energy: -408.712459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.712459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.235416 (E_RNA) where: Base-Base interactions energy: -290.176 where: short stacking energy: -117.625 Base-Backbone interact. energy: 2.744 local terms energy: -127.803574 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -30.646 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -413.985887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.985887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.436636 (E_RNA) where: Base-Base interactions energy: -294.543 where: short stacking energy: -127.391 Base-Backbone interact. energy: -0.225 local terms energy: -121.668385 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -32.081 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -363.057038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.057038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.431221 (E_RNA) where: Base-Base interactions energy: -258.365 where: short stacking energy: -110.757 Base-Backbone interact. energy: -0.114 local terms energy: -108.951857 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -26.621 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: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -537.308833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.308833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285628 (E_RNA) where: Base-Base interactions energy: -377.905 where: short stacking energy: -158.819 Base-Backbone interact. energy: -1.430 local terms energy: -163.950871 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 5.977 (S_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: -546.233966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.233966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.080162 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -157.913 Base-Backbone interact. energy: 0.247 local terms energy: -163.308608 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -45.204 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -513.458559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.458559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.019995 (E_RNA) where: Base-Base interactions energy: -354.081 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.135 local terms energy: -164.803931 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -45.776 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: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -505.209150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.209150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.446696 (E_RNA) where: Base-Base interactions energy: -357.444 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.067 local terms energy: -153.936137 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -43.554 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -484.848057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.848057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.845455 (E_RNA) where: Base-Base interactions energy: -331.989 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.187 local terms energy: -157.668989 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -46.811 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -459.889219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.889219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.660493 (E_RNA) where: Base-Base interactions energy: -328.246 where: short stacking energy: -130.121 Base-Backbone interact. energy: 1.519 local terms energy: -136.934088 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -36.696 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -421.067248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.067248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.131941 (E_RNA) where: Base-Base interactions energy: -286.063 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.750 local terms energy: -137.318426 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -30.670 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -425.806156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.806156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.130679 (E_RNA) where: Base-Base interactions energy: -301.934 where: short stacking energy: -130.091 Base-Backbone interact. energy: -0.736 local terms energy: -131.461094 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -393.826367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.826367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.045549 (E_RNA) where: Base-Base interactions energy: -273.181 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.852 local terms energy: -125.012426 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -33.014 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -399.193794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.193794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.797546 (E_RNA) where: Base-Base interactions energy: -297.752 where: short stacking energy: -119.604 Base-Backbone interact. energy: -1.583 local terms energy: -103.462387 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -25.089 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -542.308147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.828739 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.364 local terms energy: -167.215427 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 6.521 (S_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: -531.476023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.476023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373314 (E_RNA) where: Base-Base interactions energy: -376.562 where: short stacking energy: -159.581 Base-Backbone interact. energy: -1.220 local terms energy: -156.591544 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -46.607 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: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -530.379886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.379886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.627508 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.106 local terms energy: -152.292245 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 7.248 (S_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: 343 Temperature: 1.050000 Total energy: -504.670114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.670114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494810 (E_RNA) where: Base-Base interactions energy: -347.214 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.345 local terms energy: -163.935608 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -49.609 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -486.607643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.607643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.941637 (E_RNA) where: Base-Base interactions energy: -349.521 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.411 local terms energy: -143.009697 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -451.454196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.454196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.551723 (E_RNA) where: Base-Base interactions energy: -333.250 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.950 local terms energy: -119.351892 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 2.098 (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: 343 Temperature: 1.200000 Total energy: -457.630023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.630023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.167812 (E_RNA) where: Base-Base interactions energy: -328.442 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.532 local terms energy: -135.193622 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 6.538 (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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -383.329957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.329957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.413465 (E_RNA) where: Base-Base interactions energy: -267.828 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.969 local terms energy: -115.616255 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -391.625069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.625069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.664666 (E_RNA) where: Base-Base interactions energy: -270.576 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.367 local terms energy: -121.721797 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -387.553768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.553768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.090490 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -113.993 Base-Backbone interact. energy: -0.851 local terms energy: -123.892174 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -29.480 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: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -531.344408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.344408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688860 (E_RNA) where: Base-Base interactions energy: -380.416 where: short stacking energy: -161.395 Base-Backbone interact. energy: -1.705 local terms energy: -156.568393 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.060 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: 344 Temperature: 0.950000 Total energy: -529.598962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.598962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.520854 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.078 local terms energy: -158.109967 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -519.672613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.672613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.835284 (E_RNA) where: Base-Base interactions energy: -373.410 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.013 local terms energy: -151.411666 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -45.275 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -518.017531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.017531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.442038 (E_RNA) where: Base-Base interactions energy: -368.602 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.888 local terms energy: -154.952544 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -46.273 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: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -467.255194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.255194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.767297 (E_RNA) where: Base-Base interactions energy: -315.397 where: short stacking energy: -142.415 Base-Backbone interact. energy: 0.255 local terms energy: -153.625935 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 1.512 (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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -471.297636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.297636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.065521 (E_RNA) where: Base-Base interactions energy: -332.863 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.107 local terms energy: -146.095594 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -45.937 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -439.131155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.131155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.204482 (E_RNA) where: Base-Base interactions energy: -313.632 where: short stacking energy: -133.492 Base-Backbone interact. energy: -0.198 local terms energy: -133.374283 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -33.578 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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -402.717686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.717686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.230040 (E_RNA) where: Base-Base interactions energy: -273.950 where: short stacking energy: -121.203 Base-Backbone interact. energy: -0.332 local terms energy: -130.947998 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -398.713240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.713240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.321289 (E_RNA) where: Base-Base interactions energy: -261.916 where: short stacking energy: -115.729 Base-Backbone interact. energy: 0.568 local terms energy: -142.973544 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -374.425716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.425716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.869690 (E_RNA) where: Base-Base interactions energy: -264.539 where: short stacking energy: -105.499 Base-Backbone interact. energy: 0.116 local terms energy: -113.446467 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -535.044080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.044080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155602 (E_RNA) where: Base-Base interactions energy: -371.809 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.660 local terms energy: -166.686194 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -528.422976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.422976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.051034 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.110 local terms energy: -157.860819 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -46.665 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -525.526285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.526285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.243380 (E_RNA) where: Base-Base interactions energy: -365.972 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.238 local terms energy: -166.032501 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 6.717 (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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -505.877880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.877880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.874049 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.380 local terms energy: -144.001864 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -44.258 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -466.494328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.494328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.893857 (E_RNA) where: Base-Base interactions energy: -330.240 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.260 local terms energy: -137.393244 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -39.328 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: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -455.107960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.107960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.162701 (E_RNA) where: Base-Base interactions energy: -327.101 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.047 local terms energy: -135.014096 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -462.059912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.607119 (E_RNA) where: Base-Base interactions energy: -322.911 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.229 local terms energy: -146.467172 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -408.793290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.793290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.391028 (E_RNA) where: Base-Base interactions energy: -289.550 where: short stacking energy: -116.314 Base-Backbone interact. energy: -1.283 local terms energy: -119.558098 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 1.598 (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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -386.420462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.420462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.641079 (E_RNA) where: Base-Base interactions energy: -266.123 where: short stacking energy: -117.708 Base-Backbone interact. energy: -0.192 local terms energy: -123.326235 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 3.221 (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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -364.706969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.706969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.473902 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -108.379 Base-Backbone interact. energy: 2.301 local terms energy: -121.066027 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 3.767 (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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -542.297829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.297829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420401 (E_RNA) where: Base-Base interactions energy: -382.149 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.091 local terms energy: -166.180238 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.231 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: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -524.147061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.147061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.703347 (E_RNA) where: Base-Base interactions energy: -374.453 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.369 local terms energy: -155.881055 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -41.354 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -514.497586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.497586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.412486 (E_RNA) where: Base-Base interactions energy: -358.214 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.490 local terms energy: -162.708133 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.570 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: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -489.150988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.150988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.999559 (E_RNA) where: Base-Base interactions energy: -353.127 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.077 local terms energy: -141.794830 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.469 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: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -470.724460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.744605 (E_RNA) where: Base-Base interactions energy: -353.130 where: short stacking energy: -141.134 Base-Backbone interact. energy: 3.347 local terms energy: -130.961492 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 10.020 (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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -471.679399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.679399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.451064 (E_RNA) where: Base-Base interactions energy: -330.630 where: short stacking energy: -140.318 Base-Backbone interact. energy: -0.502 local terms energy: -147.318415 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -40.593 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: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -471.264400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.264400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.767063 (E_RNA) where: Base-Base interactions energy: -338.521 where: short stacking energy: -143.077 Base-Backbone interact. energy: 0.567 local terms energy: -138.812945 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -44.298 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: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -401.607800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.607800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.811325 (E_RNA) where: Base-Base interactions energy: -272.889 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.324 local terms energy: -130.597450 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -28.874 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -377.929701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.929701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.750171 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -112.625 Base-Backbone interact. energy: -0.331 local terms energy: -113.381610 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -362.610086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.610086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.679104 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -104.913 Base-Backbone interact. energy: -1.399 local terms energy: -114.190360 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -540.432579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.432579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150293 (E_RNA) where: Base-Base interactions energy: -386.964 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.730 local terms energy: -159.456977 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -47.750 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: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -526.505992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.505992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.738542 (E_RNA) where: Base-Base interactions energy: -371.343 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.304 local terms energy: -162.091166 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -50.105 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: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -532.278277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.278277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919732 (E_RNA) where: Base-Base interactions energy: -369.920 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.539 local terms energy: -167.460554 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 5.641 (S_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: -493.949158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.949158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.527762 (E_RNA) where: Base-Base interactions energy: -359.473 where: short stacking energy: -157.175 Base-Backbone interact. energy: 0.395 local terms energy: -142.450248 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 7.579 (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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -473.941572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.941572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.168559 (E_RNA) where: Base-Base interactions energy: -322.332 where: short stacking energy: -146.434 Base-Backbone interact. energy: -0.626 local terms energy: -156.210530 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 5.227 (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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -452.385561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.385561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.325416 (E_RNA) where: Base-Base interactions energy: -309.291 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.665 local terms energy: -148.369098 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -45.277 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: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -452.999210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.999210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.423827 (E_RNA) where: Base-Base interactions energy: -328.686 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.032 local terms energy: -131.705779 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -35.555 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -375.719314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.719314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.596717 (E_RNA) where: Base-Base interactions energy: -249.077 where: short stacking energy: -111.761 Base-Backbone interact. energy: 0.891 local terms energy: -130.410076 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -26.473 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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -369.425615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.425615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.202379 (E_RNA) where: Base-Base interactions energy: -252.491 where: short stacking energy: -101.129 Base-Backbone interact. energy: 0.634 local terms energy: -120.345349 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 2.777 (S_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: -372.789681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.789681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.133503 (E_RNA) where: Base-Base interactions energy: -258.854 where: short stacking energy: -115.297 Base-Backbone interact. energy: -0.752 local terms energy: -115.527957 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -536.839260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.839260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376919 (E_RNA) where: Base-Base interactions energy: -377.214 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.117 local terms energy: -166.045895 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 6.538 (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: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -538.129720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.129720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.820695 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -155.385 Base-Backbone interact. energy: -1.265 local terms energy: -158.434153 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -47.616 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: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -513.739142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.739142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.532881 (E_RNA) where: Base-Base interactions energy: -361.410 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.759 local terms energy: -156.363262 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -39.310 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: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -507.754179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.754179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.444071 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.294 local terms energy: -150.364008 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -51.541 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: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -474.466936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.466936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.904886 (E_RNA) where: Base-Base interactions energy: -326.593 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.068 local terms energy: -154.243360 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -39.945 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -478.802007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.802007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.468080 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -144.579 Base-Backbone interact. energy: 0.252 local terms energy: -134.180968 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -42.660 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -456.076822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.076822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.435042 (E_RNA) where: Base-Base interactions energy: -319.427 where: short stacking energy: -132.669 Base-Backbone interact. energy: -1.350 local terms energy: -139.657759 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 4.358 (S_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: 348 Temperature: 1.250000 Total energy: -388.306984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.306984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.889855 (E_RNA) where: Base-Base interactions energy: -271.751 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.150 local terms energy: -120.989773 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 4.583 (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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -389.515597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.220120 (E_RNA) where: Base-Base interactions energy: -270.159 where: short stacking energy: -111.505 Base-Backbone interact. energy: -0.407 local terms energy: -120.654209 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -27.599 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -358.443466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.443466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.944789 (E_RNA) where: Base-Base interactions energy: -242.471 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.680 local terms energy: -116.793963 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -25.629 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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -544.867014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.867014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176248 (E_RNA) where: Base-Base interactions energy: -391.459 where: short stacking energy: -155.071 Base-Backbone interact. energy: 1.092 local terms energy: -159.809268 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -45.406 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: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -528.819781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.819781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665342 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.043 local terms energy: -162.348415 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 2.846 (S_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: -527.768714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.768714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.208453 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.828 local terms energy: -151.306811 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -512.515766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.666841 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.317 local terms energy: -153.589337 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 3.151 (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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -482.340665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.340665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.965919 (E_RNA) where: Base-Base interactions energy: -334.478 where: short stacking energy: -151.800 Base-Backbone interact. energy: 0.219 local terms energy: -156.707068 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 8.625 (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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -489.015634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.015634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.784814 (E_RNA) where: Base-Base interactions energy: -338.767 where: short stacking energy: -141.244 Base-Backbone interact. energy: 0.449 local terms energy: -154.466815 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 3.769 (S_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: 349 Temperature: 1.200000 Total energy: -447.134991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.134991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.627542 (E_RNA) where: Base-Base interactions energy: -311.637 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.517 local terms energy: -138.473750 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -374.453142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.453142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.374867 (E_RNA) where: Base-Base interactions energy: -253.269 where: short stacking energy: -95.839 Base-Backbone interact. energy: -0.381 local terms energy: -122.725364 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -21.334 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -407.983599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.983599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.870390 (E_RNA) where: Base-Base interactions energy: -278.963 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.538 local terms energy: -132.369692 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -31.281 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -364.956283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.956283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.123936 (E_RNA) where: Base-Base interactions energy: -252.016 where: short stacking energy: -105.611 Base-Backbone interact. energy: -0.272 local terms energy: -115.835668 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 3.168 (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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -538.658004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.658004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.728590 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.088 local terms energy: -167.717450 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -46.829 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: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -532.539366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.539366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.322651 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.530 local terms energy: -158.286948 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 4.783 (S_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: -528.030452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.030452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.706502 (E_RNA) where: Base-Base interactions energy: -365.265 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.075 local terms energy: -167.366267 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 4.676 (S_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: -486.402105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.402105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029529 (E_RNA) where: Base-Base interactions energy: -347.545 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.291 local terms energy: -141.193439 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 2.627 (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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -489.482108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.482108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.527384 (E_RNA) where: Base-Base interactions energy: -350.675 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.724 local terms energy: -145.128267 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -42.419 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -453.767736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.767736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.075837 (E_RNA) where: Base-Base interactions energy: -314.376 where: short stacking energy: -127.478 Base-Backbone interact. energy: -0.062 local terms energy: -142.637923 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -449.330218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.330218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.690091 (E_RNA) where: Base-Base interactions energy: -318.913 where: short stacking energy: -128.162 Base-Backbone interact. energy: -0.070 local terms energy: -138.707118 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -418.992665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.992665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.178834 (E_RNA) where: Base-Base interactions energy: -297.191 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.171 local terms energy: -123.817152 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 2.186 (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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -418.329428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.329428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.408692 (E_RNA) where: Base-Base interactions energy: -291.798 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.564 local terms energy: -128.046040 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 2.079 (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: 350 Temperature: 1.350000 Total energy: -396.713428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.713428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.295710 (E_RNA) where: Base-Base interactions energy: -285.997 where: short stacking energy: -120.970 Base-Backbone interact. energy: -1.411 local terms energy: -113.887214 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -542.546279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.546279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663702 (E_RNA) where: Base-Base interactions energy: -393.888 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.064 local terms energy: -154.711427 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -45.798 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: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -533.684627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.684627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.494254 (E_RNA) where: Base-Base interactions energy: -354.726 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.109 local terms energy: -182.658896 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 3.810 (S_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: -517.297207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.297207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.596723 (E_RNA) where: Base-Base interactions energy: -360.250 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.579 local terms energy: -160.767488 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -48.436 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -504.834563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.834563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.195442 (E_RNA) where: Base-Base interactions energy: -359.457 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.070 local terms energy: -150.668478 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 5.361 (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: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -476.164068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.164068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666038 (E_RNA) where: Base-Base interactions energy: -356.406 where: short stacking energy: -136.935 Base-Backbone interact. energy: 5.391 local terms energy: -129.651058 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -37.056 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -469.356815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.356815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.641425 (E_RNA) where: Base-Base interactions energy: -326.993 where: short stacking energy: -144.573 Base-Backbone interact. energy: -0.619 local terms energy: -149.029122 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -439.748013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.748013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.710170 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.546 local terms energy: -139.541245 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -29.537 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -432.970240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.970240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.089059 (E_RNA) where: Base-Base interactions energy: -312.344 where: short stacking energy: -131.526 Base-Backbone interact. energy: -0.504 local terms energy: -127.240504 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -394.615573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.615573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.709691 (E_RNA) where: Base-Base interactions energy: -278.999 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.802 local terms energy: -115.908100 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -387.734091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.734091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182258 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -115.089 Base-Backbone interact. energy: -1.278 local terms energy: -106.742746 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -28.930 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: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -544.482640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.323379 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -149.822 Base-Backbone interact. energy: -0.656 local terms energy: -163.714697 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.469 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -531.405418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.405418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.041032 (E_RNA) where: Base-Base interactions energy: -376.640 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.109 local terms energy: -156.292117 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -499.198671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.198671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.001248 (E_RNA) where: Base-Base interactions energy: -349.930 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.687 local terms energy: -153.383839 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -39.576 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -478.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.647603 (E_RNA) where: Base-Base interactions energy: -324.234 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.550 local terms energy: -159.863387 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -464.109414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.109414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.727278 (E_RNA) where: Base-Base interactions energy: -328.725 where: short stacking energy: -140.773 Base-Backbone interact. energy: 2.165 local terms energy: -146.167328 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 8.618 (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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -473.715762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.715762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.092484 (E_RNA) where: Base-Base interactions energy: -336.756 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.134 local terms energy: -140.201485 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -44.670 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: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -440.626587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.626587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.761174 (E_RNA) where: Base-Base interactions energy: -321.365 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.182 local terms energy: -126.214322 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -41.665 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: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -434.471758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.471758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.922061 (E_RNA) where: Base-Base interactions energy: -307.901 where: short stacking energy: -127.649 Base-Backbone interact. energy: -0.153 local terms energy: -130.868009 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -33.782 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -398.457591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.457591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.494897 (E_RNA) where: Base-Base interactions energy: -286.286 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.839 local terms energy: -113.370452 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -30.594 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: 352 Temperature: 1.350000 Total energy: -390.466980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.466980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.939844 (E_RNA) where: Base-Base interactions energy: -272.936 where: short stacking energy: -115.124 Base-Backbone interact. energy: 1.224 local terms energy: -120.227338 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -542.801474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.801474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010285 (E_RNA) where: Base-Base interactions energy: -385.219 where: short stacking energy: -168.911 Base-Backbone interact. energy: -1.169 local terms energy: -162.622778 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.423 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -528.508747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.508747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157034 (E_RNA) where: Base-Base interactions energy: -377.605 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.190 local terms energy: -154.361950 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -506.449272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.449272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.753929 (E_RNA) where: Base-Base interactions energy: -363.930 where: short stacking energy: -154.840 Base-Backbone interact. energy: 0.130 local terms energy: -147.953891 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -45.100 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -493.785666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.785666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.941932 (E_RNA) where: Base-Base interactions energy: -351.328 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.012 local terms energy: -150.602068 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -45.740 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -489.767878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.595208 (E_RNA) where: Base-Base interactions energy: -335.425 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.399 local terms energy: -159.771375 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.861 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: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -466.181652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.181652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.073307 (E_RNA) where: Base-Base interactions energy: -319.135 where: short stacking energy: -137.719 Base-Backbone interact. energy: -0.533 local terms energy: -152.405177 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 5.892 (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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -469.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808081 (E_RNA) where: Base-Base interactions energy: -329.501 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.151 local terms energy: -146.156098 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 6.759 (S_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: 353 Temperature: 1.250000 Total energy: -438.321074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.321074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.233462 (E_RNA) where: Base-Base interactions energy: -308.959 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.290 local terms energy: -136.984784 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -40.080 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -393.360180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.360180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.381325 (E_RNA) where: Base-Base interactions energy: -277.586 where: short stacking energy: -105.351 Base-Backbone interact. energy: -2.227 local terms energy: -116.568067 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -411.974415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.974415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.474813 (E_RNA) where: Base-Base interactions energy: -275.746 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.629 local terms energy: -138.100613 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -37.648 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -541.951251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.951251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.453449 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.683 local terms energy: -161.468663 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 3.502 (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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -527.461705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.461705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773545 (E_RNA) where: Base-Base interactions energy: -368.636 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.182 local terms energy: -163.956281 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -46.273 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -513.297463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.297463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.564852 (E_RNA) where: Base-Base interactions energy: -357.169 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.084 local terms energy: -161.311790 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 5.267 (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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -510.833633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.833633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700068 (E_RNA) where: Base-Base interactions energy: -359.543 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.464 local terms energy: -155.692669 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -53.403 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: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -470.016466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.016466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.002899 (E_RNA) where: Base-Base interactions energy: -326.626 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.617 local terms energy: -146.759993 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -471.038600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.038600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.994437 (E_RNA) where: Base-Base interactions energy: -340.185 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.513 local terms energy: -136.296202 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -36.125 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -482.857008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.857008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.285853 (E_RNA) where: Base-Base interactions energy: -335.435 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.418 local terms energy: -152.432616 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -43.592 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -439.019112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.019112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.496426 (E_RNA) where: Base-Base interactions energy: -307.775 where: short stacking energy: -128.562 Base-Backbone interact. energy: -2.388 local terms energy: -136.332966 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 7.477 (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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -417.755683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.755683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.477341 (E_RNA) where: Base-Base interactions energy: -285.599 where: short stacking energy: -133.399 Base-Backbone interact. energy: -1.520 local terms energy: -134.358558 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -363.824552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.824552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.945933 (E_RNA) where: Base-Base interactions energy: -262.828 where: short stacking energy: -102.662 Base-Backbone interact. energy: -0.123 local terms energy: -101.995045 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -535.684919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807832 (E_RNA) where: Base-Base interactions energy: -378.677 where: short stacking energy: -150.813 Base-Backbone interact. energy: -1.029 local terms energy: -160.101176 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -521.351143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.351143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.564085 (E_RNA) where: Base-Base interactions energy: -364.882 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.359 local terms energy: -162.322489 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -51.529 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: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -505.242452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.242452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.579037 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.229 local terms energy: -149.933938 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -520.233813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.178173 (E_RNA) where: Base-Base interactions energy: -366.455 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.336 local terms energy: -158.387379 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -494.608560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.608560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.130191 (E_RNA) where: Base-Base interactions energy: -356.745 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.340 local terms energy: -143.045299 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -47.216 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: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -482.354406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.354406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.527797 (E_RNA) where: Base-Base interactions energy: -333.062 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.471 local terms energy: -155.994791 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -454.401863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.401863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.415139 (E_RNA) where: Base-Base interactions energy: -315.261 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.301 local terms energy: -145.853225 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -39.193 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: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -427.877869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.877869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.489009 (E_RNA) where: Base-Base interactions energy: -289.416 where: short stacking energy: -132.435 Base-Backbone interact. energy: -0.764 local terms energy: -139.308834 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 1.611 (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: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -420.678551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.678551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.374022 (E_RNA) where: Base-Base interactions energy: -288.646 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.387 local terms energy: -136.341086 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 4.695 (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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -369.612197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.612197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.356501 (E_RNA) where: Base-Base interactions energy: -273.782 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.545 local terms energy: -98.030228 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 2.744 (S_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: 356 Temperature: 0.900000 Total energy: -540.354222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.354222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.939133 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.884 local terms energy: -160.351772 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -44.317 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: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -487.790975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.790975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.991408 (E_RNA) where: Base-Base interactions energy: -350.573 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.144 local terms energy: -144.273728 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -41.906 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: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -523.619494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.619494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.191300 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.155 local terms energy: -155.827936 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 4.572 (S_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: 356 Temperature: 1.050000 Total energy: -497.671610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.671610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.659589 (E_RNA) where: Base-Base interactions energy: -361.350 where: short stacking energy: -152.840 Base-Backbone interact. energy: -1.120 local terms energy: -141.189745 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -43.188 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: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -476.526202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.526202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.333685 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.105 local terms energy: -145.535676 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -41.651 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -478.754591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.754591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433133 (E_RNA) where: Base-Base interactions energy: -331.551 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.042 local terms energy: -152.840436 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -47.550 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -435.605928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.605928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.903869 (E_RNA) where: Base-Base interactions energy: -308.891 where: short stacking energy: -134.393 Base-Backbone interact. energy: -1.072 local terms energy: -131.940796 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -39.583 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: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -415.905835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.905835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.256766 (E_RNA) where: Base-Base interactions energy: -302.075 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.274 local terms energy: -115.907792 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -420.598465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.598465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.419814 (E_RNA) where: Base-Base interactions energy: -295.791 where: short stacking energy: -120.271 Base-Backbone interact. energy: -1.426 local terms energy: -130.202998 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -32.439 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -351.611730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.611730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.067195 (E_RNA) where: Base-Base interactions energy: -242.283 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.281 local terms energy: -112.503379 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -16.262 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: 357 Temperature: 0.900000 Total energy: -545.139567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.139567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913458 (E_RNA) where: Base-Base interactions energy: -389.146 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.083 local terms energy: -162.685296 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.034 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -508.004765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.004765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.886471 (E_RNA) where: Base-Base interactions energy: -357.690 where: short stacking energy: -150.064 Base-Backbone interact. energy: 0.167 local terms energy: -155.363361 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -497.029856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.029856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.285491 (E_RNA) where: Base-Base interactions energy: -339.452 where: short stacking energy: -146.836 Base-Backbone interact. energy: -2.496 local terms energy: -160.337862 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -47.461 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -485.667603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.596287 (E_RNA) where: Base-Base interactions energy: -365.665 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.105 local terms energy: -124.826451 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -33.407 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -487.628150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.628150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.005233 (E_RNA) where: Base-Base interactions energy: -336.075 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.190 local terms energy: -155.740526 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 4.377 (S_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: 357 Temperature: 1.150000 Total energy: -437.546248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.546248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.242965 (E_RNA) where: Base-Base interactions energy: -308.694 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.125 local terms energy: -130.423540 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -479.406599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.406599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.444563 (E_RNA) where: Base-Base interactions energy: -340.788 where: short stacking energy: -148.237 Base-Backbone interact. energy: 0.440 local terms energy: -146.097066 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -42.807 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -430.829415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.829415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.191111 (E_RNA) where: Base-Base interactions energy: -308.557 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.960 local terms energy: -128.674458 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -380.905732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.905732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.073994 (E_RNA) where: Base-Base interactions energy: -265.005 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.824 local terms energy: -119.244812 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -341.548633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.548633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.475944 (E_RNA) where: Base-Base interactions energy: -233.176 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.751 local terms energy: -114.549183 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 6.927 (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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -544.909904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.909904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974185 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.275 local terms energy: -155.952581 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -515.568219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.568219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.702305 (E_RNA) where: Base-Base interactions energy: -372.377 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.055 local terms energy: -148.270872 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -42.444 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -511.551185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.551185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.267743 (E_RNA) where: Base-Base interactions energy: -357.485 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.688 local terms energy: -159.094599 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 5.717 (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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -475.304894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.304894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.288473 (E_RNA) where: Base-Base interactions energy: -339.076 where: short stacking energy: -152.205 Base-Backbone interact. energy: 1.397 local terms energy: -142.609980 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 4.984 (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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -493.693230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.693230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.455181 (E_RNA) where: Base-Base interactions energy: -343.023 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.622 local terms energy: -157.809893 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 7.762 (S_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: 358 Temperature: 1.150000 Total energy: -488.035621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.116796 (E_RNA) where: Base-Base interactions energy: -339.359 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.645 local terms energy: -155.113096 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -470.735312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.735312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.958889 (E_RNA) where: Base-Base interactions energy: -340.196 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.087 local terms energy: -135.676590 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -37.905 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: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -434.868812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.868812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.199883 (E_RNA) where: Base-Base interactions energy: -308.108 where: short stacking energy: -121.905 Base-Backbone interact. energy: -0.623 local terms energy: -132.468769 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -35.516 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -354.924313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.924313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.486988 (E_RNA) where: Base-Base interactions energy: -248.833 where: short stacking energy: -112.398 Base-Backbone interact. energy: -0.742 local terms energy: -113.912072 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -384.196757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.196757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.136357 (E_RNA) where: Base-Base interactions energy: -261.805 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.517 local terms energy: -123.813885 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 1.940 (S_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: 359 Temperature: 0.900000 Total energy: -540.511375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.661287 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.159 local terms energy: -165.615243 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -518.629995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.629995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.229712 (E_RNA) where: Base-Base interactions energy: -364.234 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.787 local terms energy: -161.208672 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -509.776215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.776215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.791515 (E_RNA) where: Base-Base interactions energy: -355.058 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.979 local terms energy: -159.754812 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -47.795 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -514.784336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.784336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259253 (E_RNA) where: Base-Base interactions energy: -368.325 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.102 local terms energy: -152.832605 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -46.551 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -468.094513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.094513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.185403 (E_RNA) where: Base-Base interactions energy: -318.919 where: short stacking energy: -126.732 Base-Backbone interact. energy: -1.406 local terms energy: -152.860457 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -39.851 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -476.929444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.929444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.573664 (E_RNA) where: Base-Base interactions energy: -332.520 where: short stacking energy: -152.676 Base-Backbone interact. energy: 1.846 local terms energy: -153.899395 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -48.447 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: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -443.915086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.915086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.770075 (E_RNA) where: Base-Base interactions energy: -309.314 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.992 local terms energy: -135.464403 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -427.139557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.139557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.111809 (E_RNA) where: Base-Base interactions energy: -310.941 where: short stacking energy: -128.886 Base-Backbone interact. energy: -0.460 local terms energy: -122.711360 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 6.972 (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: 359 Temperature: 1.300000 Total energy: -380.443221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.443221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.187395 (E_RNA) where: Base-Base interactions energy: -267.891 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.256 local terms energy: -115.040814 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 2.744 (S_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: 359 Temperature: 1.350000 Total energy: -368.394118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.394118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.682131 (E_RNA) where: Base-Base interactions energy: -247.595 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.252 local terms energy: -122.835214 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -31.090 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -539.646100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.646100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216302 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.235 local terms energy: -167.839341 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -521.091248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.038157 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.828 local terms energy: -163.600751 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 5.947 (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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -527.419058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.419058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362361 (E_RNA) where: Base-Base interactions energy: -382.224 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.533 local terms energy: -151.605484 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 6.943 (S_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: 360 Temperature: 1.050000 Total energy: -509.719497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.719497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.918961 (E_RNA) where: Base-Base interactions energy: -354.529 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.013 local terms energy: -158.377087 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -46.364 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -486.490270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.490270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.358645 (E_RNA) where: Base-Base interactions energy: -338.553 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.804 local terms energy: -154.002115 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -45.842 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -460.047971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.047971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.167814 (E_RNA) where: Base-Base interactions energy: -334.823 where: short stacking energy: -147.697 Base-Backbone interact. energy: -1.166 local terms energy: -131.178174 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 7.120 (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: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -443.994844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.994844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.171280 (E_RNA) where: Base-Base interactions energy: -315.623 where: short stacking energy: -127.996 Base-Backbone interact. energy: -1.128 local terms energy: -132.420214 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -439.322455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.322455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.410491 (E_RNA) where: Base-Base interactions energy: -307.514 where: short stacking energy: -123.969 Base-Backbone interact. energy: -0.808 local terms energy: -137.088205 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 6.088 (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: 360 Temperature: 1.300000 Total energy: -381.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.642672 (E_RNA) where: Base-Base interactions energy: -270.956 where: short stacking energy: -99.209 Base-Backbone interact. energy: -0.375 local terms energy: -112.312076 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -382.584788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.584788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.252293 (E_RNA) where: Base-Base interactions energy: -264.715 where: short stacking energy: -114.047 Base-Backbone interact. energy: -0.206 local terms energy: -119.330795 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 1.668 (S_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: 361 Temperature: 0.900000 Total energy: -543.469674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996511 (E_RNA) where: Base-Base interactions energy: -383.166 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.297 local terms energy: -165.533863 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -47.136 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -533.314534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.314534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.803511 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.175 local terms energy: -150.790225 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 4.489 (S_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: 361 Temperature: 1.000000 Total energy: -512.959498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.077978 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.660 local terms energy: -150.904547 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 4.118 (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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -491.959271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.959271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.523429 (E_RNA) where: Base-Base interactions energy: -348.427 where: short stacking energy: -145.791 Base-Backbone interact. energy: -1.102 local terms energy: -148.994131 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -44.331 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -476.601162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.601162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.237457 (E_RNA) where: Base-Base interactions energy: -338.610 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.079 local terms energy: -145.548606 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.717 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -459.274414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.274414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.793742 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -143.645 Base-Backbone interact. energy: -1.306 local terms energy: -135.158875 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -442.310579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.310579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.702223 (E_RNA) where: Base-Base interactions energy: -322.617 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.862 local terms energy: -125.223768 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -30.004 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -445.771231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.771231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.822552 (E_RNA) where: Base-Base interactions energy: -307.368 where: short stacking energy: -134.062 Base-Backbone interact. energy: -0.472 local terms energy: -140.982272 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -436.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.654412 (E_RNA) where: Base-Base interactions energy: -311.928 where: short stacking energy: -132.914 Base-Backbone interact. energy: -0.383 local terms energy: -136.342923 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 11.682 (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: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -361.309791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.309791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.040864 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -101.597 Base-Backbone interact. energy: -1.266 local terms energy: -120.423742 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 5.731 (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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -530.912932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.912932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.766149 (E_RNA) where: Base-Base interactions energy: -365.226 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.721 local terms energy: -170.819277 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -528.150866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.150866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.527237 (E_RNA) where: Base-Base interactions energy: -369.291 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.389 local terms energy: -163.846860 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -497.970050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.970050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096642 (E_RNA) where: Base-Base interactions energy: -362.293 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.179 local terms energy: -140.625231 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -42.436 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: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -502.696568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.696568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.653068 (E_RNA) where: Base-Base interactions energy: -371.087 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.201 local terms energy: -137.364779 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 5.957 (S_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: 362 Temperature: 1.100000 Total energy: -478.366486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.366486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874024 (E_RNA) where: Base-Base interactions energy: -332.765 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.750 local terms energy: -152.359067 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -36.860 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -451.268112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.268112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.800292 (E_RNA) where: Base-Base interactions energy: -307.976 where: short stacking energy: -135.165 Base-Backbone interact. energy: -1.520 local terms energy: -146.304411 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -444.483264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.483264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.641471 (E_RNA) where: Base-Base interactions energy: -310.268 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.873 local terms energy: -134.500380 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -35.082 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -414.100776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.100776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.602623 (E_RNA) where: Base-Base interactions energy: -294.496 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.633 local terms energy: -120.473625 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -441.772605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.772605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.634807 (E_RNA) where: Base-Base interactions energy: -299.012 where: short stacking energy: -128.378 Base-Backbone interact. energy: -0.627 local terms energy: -147.995222 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -35.270 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: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -377.690850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.690850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.393559 (E_RNA) where: Base-Base interactions energy: -260.669 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.369 local terms energy: -124.356271 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 7.703 (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: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -547.138628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.138628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.243935 (E_RNA) where: Base-Base interactions energy: -383.872 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.938 local terms energy: -168.433240 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -46.275 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -534.053389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.053389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515526 (E_RNA) where: Base-Base interactions energy: -371.079 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.416 local terms energy: -166.021258 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -501.221616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.221616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.847990 (E_RNA) where: Base-Base interactions energy: -345.817 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.411 local terms energy: -160.620310 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -50.767 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -515.946524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.946524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.834945 (E_RNA) where: Base-Base interactions energy: -360.496 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.254 local terms energy: -159.084593 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 3.888 (S_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: 363 Temperature: 1.100000 Total energy: -478.368587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.368587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.225248 (E_RNA) where: Base-Base interactions energy: -338.760 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.254 local terms energy: -145.211221 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -38.823 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: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -465.950781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.950781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.733803 (E_RNA) where: Base-Base interactions energy: -332.298 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.068 local terms energy: -140.368109 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -39.685 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -447.439984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.439984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.297900 (E_RNA) where: Base-Base interactions energy: -339.340 where: short stacking energy: -147.210 Base-Backbone interact. energy: 1.300 local terms energy: -116.258448 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -42.187 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: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -435.517468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.517468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.464099 (E_RNA) where: Base-Base interactions energy: -310.823 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.662 local terms energy: -129.979607 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 5.947 (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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -402.391627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.391627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.257501 (E_RNA) where: Base-Base interactions energy: -293.278 where: short stacking energy: -108.917 Base-Backbone interact. energy: -1.683 local terms energy: -111.296283 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 3.866 (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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -380.861012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.861012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577123 (E_RNA) where: Base-Base interactions energy: -262.782 where: short stacking energy: -115.719 Base-Backbone interact. energy: -0.584 local terms energy: -120.211632 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -27.481 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -534.701709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.241885 (E_RNA) where: Base-Base interactions energy: -379.566 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.199 local terms energy: -161.476618 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -44.789 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: 364 Temperature: 0.950000 Total energy: -524.717092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.717092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.778243 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.034 local terms energy: -147.934360 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -503.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.620043 (E_RNA) where: Base-Base interactions energy: -349.539 where: short stacking energy: -156.800 Base-Backbone interact. energy: 0.013 local terms energy: -161.094216 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 7.184 (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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -489.090580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.090580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.692639 (E_RNA) where: Base-Base interactions energy: -341.039 where: short stacking energy: -143.835 Base-Backbone interact. energy: -1.146 local terms energy: -151.507135 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -41.885 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: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -488.285613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.285613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080290 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.157 local terms energy: -144.410545 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -46.438 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -460.055657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.055657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.594546 (E_RNA) where: Base-Base interactions energy: -321.364 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.739 local terms energy: -145.491113 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -449.485826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.485826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.920935 (E_RNA) where: Base-Base interactions energy: -323.800 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.577 local terms energy: -131.543698 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -42.605 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: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -425.572422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.572422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.742089 (E_RNA) where: Base-Base interactions energy: -317.079 where: short stacking energy: -119.499 Base-Backbone interact. energy: -1.490 local terms energy: -114.172605 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 7.170 (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: 364 Temperature: 1.300000 Total energy: -423.320996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.320996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.005296 (E_RNA) where: Base-Base interactions energy: -297.556 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.120 local terms energy: -129.329492 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 3.684 (S_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: 364 Temperature: 1.350000 Total energy: -372.450123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.450123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.930510 (E_RNA) where: Base-Base interactions energy: -257.404 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.389 local terms energy: -117.137267 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 2.480 (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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -549.126168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.126168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.061006 (E_RNA) where: Base-Base interactions energy: -386.787 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.130 local terms energy: -167.144526 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -46.689 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -522.616776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406025 (E_RNA) where: Base-Base interactions energy: -373.447 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.038 local terms energy: -155.920826 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 6.789 (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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -502.823025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.857852 (E_RNA) where: Base-Base interactions energy: -356.982 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.140 local terms energy: -151.736107 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -42.491 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -500.553447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.553447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.307967 (E_RNA) where: Base-Base interactions energy: -352.344 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.368 local terms energy: -154.595830 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 6.755 (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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -479.483515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.483515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.583149 (E_RNA) where: Base-Base interactions energy: -340.877 where: short stacking energy: -132.596 Base-Backbone interact. energy: -0.134 local terms energy: -143.572511 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -446.417457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.417457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.182918 (E_RNA) where: Base-Base interactions energy: -313.549 where: short stacking energy: -142.539 Base-Backbone interact. energy: 0.448 local terms energy: -140.081303 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -42.431 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: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -451.791957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.791957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.835439 (E_RNA) where: Base-Base interactions energy: -324.882 where: short stacking energy: -127.805 Base-Backbone interact. energy: -0.221 local terms energy: -134.732842 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -34.424 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -421.237767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.237767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.100172 (E_RNA) where: Base-Base interactions energy: -301.786 where: short stacking energy: -124.846 Base-Backbone interact. energy: -0.345 local terms energy: -122.969015 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 3.862 (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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -408.424700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.424700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.250985 (E_RNA) where: Base-Base interactions energy: -296.374 where: short stacking energy: -126.802 Base-Backbone interact. energy: 2.387 local terms energy: -121.264286 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -38.330 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -380.198757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.198757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.655570 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.338 local terms energy: -134.074990 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -543.350119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.350119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928885 (E_RNA) where: Base-Base interactions energy: -380.810 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.166 local terms energy: -168.953115 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -531.943878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.943878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.399555 (E_RNA) where: Base-Base interactions energy: -378.785 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.389 local terms energy: -158.225591 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -48.538 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -526.248236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.248236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.750918 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.575 local terms energy: -152.528566 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -41.451 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: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -495.689417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.689417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.960477 (E_RNA) where: Base-Base interactions energy: -354.694 where: short stacking energy: -152.532 Base-Backbone interact. energy: 1.925 local terms energy: -146.190744 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -464.926356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.926356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080498 (E_RNA) where: Base-Base interactions energy: -333.105 where: short stacking energy: -137.650 Base-Backbone interact. energy: -1.631 local terms energy: -138.344366 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -38.438 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: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -432.476856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.476856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.037161 (E_RNA) where: Base-Base interactions energy: -290.550 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.895 local terms energy: -143.592687 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -445.057443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.057443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.025585 (E_RNA) where: Base-Base interactions energy: -314.493 where: short stacking energy: -140.987 Base-Backbone interact. energy: -0.611 local terms energy: -136.921844 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 6.968 (S_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: 366 Temperature: 1.250000 Total energy: -385.801581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.801581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.508022 (E_RNA) where: Base-Base interactions energy: -259.223 where: short stacking energy: -114.249 Base-Backbone interact. energy: -1.231 local terms energy: -130.053981 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -28.992 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -409.295724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.295724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.186273 (E_RNA) where: Base-Base interactions energy: -290.332 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.345 local terms energy: -122.509253 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 3.891 (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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -373.732588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.732588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.431875 (E_RNA) where: Base-Base interactions energy: -252.092 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.739 local terms energy: -125.601224 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -23.201 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -534.166828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.166828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.437915 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.225 local terms energy: -159.850515 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.353 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -531.966483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.966483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229048 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.034 local terms energy: -159.285316 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -46.555 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: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -519.725633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.747163 (E_RNA) where: Base-Base interactions energy: -363.685 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.106 local terms energy: -162.956516 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.285 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: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -509.731277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.731277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.196241 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.054 local terms energy: -158.668533 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -479.776081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.776081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.691681 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -146.859 Base-Backbone interact. energy: -0.373 local terms energy: -140.823275 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 5.916 (S_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: 367 Temperature: 1.150000 Total energy: -443.356994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.356994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.606439 (E_RNA) where: Base-Base interactions energy: -310.218 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.319 local terms energy: -136.069128 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -429.713860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.713860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.868584 (E_RNA) where: Base-Base interactions energy: -300.166 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.197 local terms energy: -138.505066 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -409.253044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.253044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.833194 (E_RNA) where: Base-Base interactions energy: -298.074 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.676 local terms energy: -116.083152 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -375.223221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.223221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.194105 (E_RNA) where: Base-Base interactions energy: -273.017 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.355 local terms energy: -104.822674 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 2.971 (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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -383.285187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.285187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.369376 (E_RNA) where: Base-Base interactions energy: -279.017 where: short stacking energy: -108.865 Base-Backbone interact. energy: 0.102 local terms energy: -106.454075 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -543.162999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.162999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537811 (E_RNA) where: Base-Base interactions energy: -383.235 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.101 local terms energy: -165.201983 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -534.135009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.015534 (E_RNA) where: Base-Base interactions energy: -379.400 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.926 local terms energy: -159.689729 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.674 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -515.157382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.157382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.750909 (E_RNA) where: Base-Base interactions energy: -369.066 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.017 local terms energy: -152.667774 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -44.540 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: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -506.340220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.340220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.521515 (E_RNA) where: Base-Base interactions energy: -355.824 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.026 local terms energy: -157.671478 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -461.231843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.590689 (E_RNA) where: Base-Base interactions energy: -315.552 where: short stacking energy: -139.958 Base-Backbone interact. energy: -1.126 local terms energy: -146.912656 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 2.359 (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: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -476.935261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.935261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.023522 (E_RNA) where: Base-Base interactions energy: -346.871 where: short stacking energy: -135.792 Base-Backbone interact. energy: -0.152 local terms energy: -135.000573 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -37.405 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -415.848301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.848301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.090131 (E_RNA) where: Base-Base interactions energy: -288.699 where: short stacking energy: -121.013 Base-Backbone interact. energy: -0.488 local terms energy: -127.903021 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 1.242 (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: 368 Temperature: 1.250000 Total energy: -416.901537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.901537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.042799 (E_RNA) where: Base-Base interactions energy: -297.146 where: short stacking energy: -125.174 Base-Backbone interact. energy: -0.202 local terms energy: -127.695338 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 8.141 (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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -381.339871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.339871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.807011 (E_RNA) where: Base-Base interactions energy: -263.175 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.524 local terms energy: -120.107778 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -347.234172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.234172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828465 (E_RNA) where: Base-Base interactions energy: -248.989 where: short stacking energy: -103.755 Base-Backbone interact. energy: 2.515 local terms energy: -103.354112 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -541.530703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.530703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.207080 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.030 local terms energy: -165.107940 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -45.107 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -543.425543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770342 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.104 local terms energy: -171.852311 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.930 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: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -497.722705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.722705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.693266 (E_RNA) where: Base-Base interactions energy: -353.322 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.927 local terms energy: -148.444233 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -47.141 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -497.288315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.288315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309712 (E_RNA) where: Base-Base interactions energy: -353.186 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.161 local terms energy: -149.962950 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -43.893 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -442.073306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.073306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.895156 (E_RNA) where: Base-Base interactions energy: -302.185 where: short stacking energy: -124.023 Base-Backbone interact. energy: 1.012 local terms energy: -144.721780 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 3.822 (S_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: 369 Temperature: 1.150000 Total energy: -448.990803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.990803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.719430 (E_RNA) where: Base-Base interactions energy: -307.917 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.681 local terms energy: -142.122087 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 1.729 (S_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: -445.438215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.438215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.983141 (E_RNA) where: Base-Base interactions energy: -311.853 where: short stacking energy: -141.350 Base-Backbone interact. energy: 0.209 local terms energy: -141.339394 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -39.545 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: 369 Temperature: 1.250000 Total energy: -422.432286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.432286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.672633 (E_RNA) where: Base-Base interactions energy: -299.523 where: short stacking energy: -128.085 Base-Backbone interact. energy: -1.191 local terms energy: -126.958077 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -32.898 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: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -399.768308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.768308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.370986 (E_RNA) where: Base-Base interactions energy: -274.292 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.518 local terms energy: -127.560921 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 2.603 (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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -366.832685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.832685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.800991 (E_RNA) where: Base-Base interactions energy: -248.114 where: short stacking energy: -104.841 Base-Backbone interact. energy: 0.237 local terms energy: -122.923912 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 3.968 (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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -544.377354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514955 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.730 local terms energy: -168.513808 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.770 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -529.035743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.035743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.954390 (E_RNA) where: Base-Base interactions energy: -374.423 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.002 local terms energy: -160.529918 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -511.376773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.376773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186992 (E_RNA) where: Base-Base interactions energy: -352.210 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.076 local terms energy: -162.900900 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 3.810 (S_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: 370 Temperature: 1.050000 Total energy: -514.970680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.970680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.396138 (E_RNA) where: Base-Base interactions energy: -360.141 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.590 local terms energy: -159.664689 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.879 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -447.718599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.718599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.458313 (E_RNA) where: Base-Base interactions energy: -311.088 where: short stacking energy: -119.149 Base-Backbone interact. energy: -0.043 local terms energy: -140.327972 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -34.060 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -439.302529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.302529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.043809 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -124.042 Base-Backbone interact. energy: 0.040 local terms energy: -136.611558 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 1.741 (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: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -447.829966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.829966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.135525 (E_RNA) where: Base-Base interactions energy: -314.937 where: short stacking energy: -128.234 Base-Backbone interact. energy: -0.124 local terms energy: -137.074573 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -31.390 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -449.996099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.996099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.891362 (E_RNA) where: Base-Base interactions energy: -317.237 where: short stacking energy: -125.164 Base-Backbone interact. energy: -0.048 local terms energy: -139.606305 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -431.898095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.898095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.698086 (E_RNA) where: Base-Base interactions energy: -304.210 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.218 local terms energy: -134.269261 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -32.731 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -351.981696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.981696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.373773 (E_RNA) where: Base-Base interactions energy: -246.204 where: short stacking energy: -103.733 Base-Backbone interact. energy: -1.485 local terms energy: -107.685683 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -11.244 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -25.631 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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -546.770735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.770735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.991247 (E_RNA) where: Base-Base interactions energy: -389.216 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.180 local terms energy: -163.594592 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -51.238 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -523.063410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.063410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.547343 (E_RNA) where: Base-Base interactions energy: -375.396 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.022 local terms energy: -154.129979 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 6.484 (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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -517.636542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.636542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.995053 (E_RNA) where: Base-Base interactions energy: -368.459 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.137 local terms energy: -152.398947 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 3.359 (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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -499.605210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.605210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.919536 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -141.233 Base-Backbone interact. energy: 1.493 local terms energy: -157.007975 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.294 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: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -446.208639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.208639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.969080 (E_RNA) where: Base-Base interactions energy: -313.571 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.253 local terms energy: -134.145651 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -35.408 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -461.676982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.676982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.296646 (E_RNA) where: Base-Base interactions energy: -321.509 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.151 local terms energy: -146.637125 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -36.522 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -449.456074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.456074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.262156 (E_RNA) where: Base-Base interactions energy: -321.078 where: short stacking energy: -141.648 Base-Backbone interact. energy: 0.204 local terms energy: -136.387480 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 7.806 (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: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -448.218117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.218117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.684122 (E_RNA) where: Base-Base interactions energy: -316.387 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.540 local terms energy: -137.757165 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -41.709 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: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -420.022993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.022993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.678796 (E_RNA) where: Base-Base interactions energy: -290.503 where: short stacking energy: -136.720 Base-Backbone interact. energy: -0.399 local terms energy: -135.776748 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.072 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -403.385932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.385932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.170587 (E_RNA) where: Base-Base interactions energy: -289.237 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.407 local terms energy: -121.526223 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 7.785 (S_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: 372 Temperature: 0.900000 Total energy: -537.365944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.365944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.288016 (E_RNA) where: Base-Base interactions energy: -377.146 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.470 local terms energy: -165.672009 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.394 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: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -534.909524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666509 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.781 local terms energy: -158.612091 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 7.757 (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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -520.474124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.474124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921609 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.193 local terms energy: -158.002894 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -47.658 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -496.715959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.715959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.082313 (E_RNA) where: Base-Base interactions energy: -347.499 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.084 local terms energy: -154.498982 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -51.259 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: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -492.474039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.474039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.006116 (E_RNA) where: Base-Base interactions energy: -345.951 where: short stacking energy: -159.320 Base-Backbone interact. energy: -1.283 local terms energy: -150.772292 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -47.095 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -434.462353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.462353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.574736 (E_RNA) where: Base-Base interactions energy: -293.088 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.353 local terms energy: -143.133809 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -31.958 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -459.914227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.914227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.419560 (E_RNA) where: Base-Base interactions energy: -311.657 where: short stacking energy: -123.143 Base-Backbone interact. energy: -0.087 local terms energy: -156.675886 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 8.505 (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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -415.124401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.124401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.006656 (E_RNA) where: Base-Base interactions energy: -279.233 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.175 local terms energy: -138.598843 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -32.916 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -409.197040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.197040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.258257 (E_RNA) where: Base-Base interactions energy: -287.304 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.445 local terms energy: -124.509149 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -363.582951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.582951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.569219 (E_RNA) where: Base-Base interactions energy: -248.388 where: short stacking energy: -104.642 Base-Backbone interact. energy: -0.434 local terms energy: -118.747461 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 3.986 (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: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -548.994722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.994722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100687 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.606 local terms energy: -171.923957 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -46.485 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -526.569606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.569606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.453491 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.188 local terms energy: -153.465494 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -41.561 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -515.807759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.807759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.986804 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.141 local terms energy: -148.851598 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -483.283188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.283188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.689619 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -152.096 Base-Backbone interact. energy: 5.254 local terms energy: -155.334169 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -39.886 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -487.422176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.422176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.742726 (E_RNA) where: Base-Base interactions energy: -350.826 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.115 local terms energy: -143.801179 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -38.706 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -464.047440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.047440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.693472 (E_RNA) where: Base-Base interactions energy: -335.954 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.296 local terms energy: -135.443168 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 7.646 (S_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: 373 Temperature: 1.200000 Total energy: -436.064789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.064789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.640428 (E_RNA) where: Base-Base interactions energy: -295.128 where: short stacking energy: -139.457 Base-Backbone interact. energy: -1.617 local terms energy: -141.895335 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 2.576 (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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -421.168380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.168380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.848366 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.172 local terms energy: -132.624038 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -413.607937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.607937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.756869 (E_RNA) where: Base-Base interactions energy: -287.299 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.403 local terms energy: -129.054777 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 3.149 (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: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -371.878902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.635055 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -112.172 Base-Backbone interact. energy: -0.752 local terms energy: -118.553313 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 4.756 (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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -533.611430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.611430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.109805 (E_RNA) where: Base-Base interactions energy: -372.600 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.369 local terms energy: -167.140802 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -48.974 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: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -534.675552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.675552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.076415 (E_RNA) where: Base-Base interactions energy: -378.477 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.612 local terms energy: -160.987414 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -45.227 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -522.512589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.512589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.141603 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -157.763 Base-Backbone interact. energy: 0.166 local terms energy: -172.618095 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 4.629 (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: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -482.097489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.097489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.014098 (E_RNA) where: Base-Base interactions energy: -338.648 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.287 local terms energy: -149.078904 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -40.354 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -495.467093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.467093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.784120 (E_RNA) where: Base-Base interactions energy: -350.489 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.001 local terms energy: -151.294379 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.373 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -458.492446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.492446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.754587 (E_RNA) where: Base-Base interactions energy: -324.509 where: short stacking energy: -129.857 Base-Backbone interact. energy: -2.149 local terms energy: -140.097051 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -418.089655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.089655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.750878 (E_RNA) where: Base-Base interactions energy: -285.877 where: short stacking energy: -125.756 Base-Backbone interact. energy: -2.347 local terms energy: -132.527755 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 2.661 (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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -420.795021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.795021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.384813 (E_RNA) where: Base-Base interactions energy: -293.538 where: short stacking energy: -117.928 Base-Backbone interact. energy: -0.311 local terms energy: -129.535746 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -32.074 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -396.466513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.466513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.227589 (E_RNA) where: Base-Base interactions energy: -255.578 where: short stacking energy: -107.645 Base-Backbone interact. energy: -0.790 local terms energy: -142.859667 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -393.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.096279 (E_RNA) where: Base-Base interactions energy: -279.009 where: short stacking energy: -114.144 Base-Backbone interact. energy: -0.562 local terms energy: -115.524435 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -532.264635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.264635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.026083 (E_RNA) where: Base-Base interactions energy: -367.670 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.013 local terms energy: -172.343399 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 7.761 (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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -534.145737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.145737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271977 (E_RNA) where: Base-Base interactions energy: -373.081 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.051 local terms energy: -164.139944 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -511.702374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.702374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.102398 (E_RNA) where: Base-Base interactions energy: -359.688 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.248 local terms energy: -159.165798 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 7.400 (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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -501.835112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378084 (E_RNA) where: Base-Base interactions energy: -350.843 where: short stacking energy: -154.617 Base-Backbone interact. energy: 1.080 local terms energy: -156.615391 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -44.498 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -458.780647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.780647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.148747 (E_RNA) where: Base-Base interactions energy: -324.819 where: short stacking energy: -128.394 Base-Backbone interact. energy: -0.605 local terms energy: -139.724882 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -31.109 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -456.363682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.363682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.614140 (E_RNA) where: Base-Base interactions energy: -319.330 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.666 local terms energy: -140.618111 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -449.913768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.913768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.070232 (E_RNA) where: Base-Base interactions energy: -323.314 where: short stacking energy: -140.317 Base-Backbone interact. energy: -0.791 local terms energy: -133.965051 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -42.981 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -419.250206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.250206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.240373 (E_RNA) where: Base-Base interactions energy: -284.531 where: short stacking energy: -130.554 Base-Backbone interact. energy: -1.317 local terms energy: -137.391525 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -393.033151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.033151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.860185 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -120.024 Base-Backbone interact. energy: -1.715 local terms energy: -124.731313 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -33.767 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -422.498033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.498033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.635507 (E_RNA) where: Base-Base interactions energy: -306.213 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.583 local terms energy: -123.839462 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 8.137 (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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -535.053741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231066 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.534 local terms energy: -162.146160 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.857 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -522.413605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368137 (E_RNA) where: Base-Base interactions energy: -367.179 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.425 local terms energy: -159.764356 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.112 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: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -519.459911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.459911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824090 (E_RNA) where: Base-Base interactions energy: -367.120 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.921 local terms energy: -156.782964 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -47.477 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -506.627462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.627462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.388352 (E_RNA) where: Base-Base interactions energy: -351.051 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.106 local terms energy: -161.232231 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.763 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -456.687171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.687171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.988538 (E_RNA) where: Base-Base interactions energy: -310.561 where: short stacking energy: -143.496 Base-Backbone interact. energy: -0.261 local terms energy: -148.165825 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -45.821 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: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -447.886210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.886210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.606068 (E_RNA) where: Base-Base interactions energy: -313.142 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.016 local terms energy: -141.448059 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -40.706 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: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -440.885769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.885769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.930106 (E_RNA) where: Base-Base interactions energy: -314.814 where: short stacking energy: -125.904 Base-Backbone interact. energy: 0.115 local terms energy: -134.231028 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -414.497665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.497665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.009957 (E_RNA) where: Base-Base interactions energy: -289.627 where: short stacking energy: -131.894 Base-Backbone interact. energy: -0.113 local terms energy: -127.269662 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -431.996376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.996376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.071812 (E_RNA) where: Base-Base interactions energy: -317.510 where: short stacking energy: -132.912 Base-Backbone interact. energy: -0.117 local terms energy: -121.445072 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -40.339 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: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -377.065243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.065243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.216757 (E_RNA) where: Base-Base interactions energy: -266.226 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.983 local terms energy: -113.007602 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -540.277532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.640239 (E_RNA) where: Base-Base interactions energy: -381.776 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.180 local terms energy: -164.684582 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -44.799 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -543.736953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.736953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.859716 (E_RNA) where: Base-Base interactions energy: -380.878 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.138 local terms energy: -168.843367 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -44.604 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: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -517.964410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.964410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.058061 (E_RNA) where: Base-Base interactions energy: -373.584 where: short stacking energy: -159.693 Base-Backbone interact. energy: 2.392 local terms energy: -151.866587 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -48.511 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -500.740832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.740832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.878364 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.323 local terms energy: -152.253925 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -462.637896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.637896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.088159 (E_RNA) where: Base-Base interactions energy: -320.882 where: short stacking energy: -147.730 Base-Backbone interact. energy: 1.139 local terms energy: -145.345125 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -465.085095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.085095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.970211 (E_RNA) where: Base-Base interactions energy: -331.034 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.215 local terms energy: -138.721079 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 4.885 (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: 377 Temperature: 1.200000 Total energy: -441.387401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.387401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.788362 (E_RNA) where: Base-Base interactions energy: -311.578 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.603 local terms energy: -133.607521 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -437.604856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.604856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.677380 (E_RNA) where: Base-Base interactions energy: -317.605 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.298 local terms energy: -124.774533 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -35.848 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -403.165392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.165392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.128837 (E_RNA) where: Base-Base interactions energy: -270.164 where: short stacking energy: -102.050 Base-Backbone interact. energy: -0.160 local terms energy: -134.804834 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 1.963 (S_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: 377 Temperature: 1.350000 Total energy: -365.964744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.964744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.251408 (E_RNA) where: Base-Base interactions energy: -270.384 where: short stacking energy: -100.816 Base-Backbone interact. energy: 0.508 local terms energy: -99.375281 where: bonds (distance) C4'-P energy: -4.865 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -26.996 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: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -536.017487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.017487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.395273 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.169 local terms energy: -157.523175 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 3.378 (S_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: 378 Temperature: 0.950000 Total energy: -531.554134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.554134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.897875 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.265 local terms energy: -165.899984 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -46.825 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: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -534.092644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.092644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.783037 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.591 local terms energy: -164.879750 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -498.461688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.461688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.501575 (E_RNA) where: Base-Base interactions energy: -353.184 where: short stacking energy: -143.232 Base-Backbone interact. energy: -0.359 local terms energy: -149.958627 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -490.030894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.030894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.929719 (E_RNA) where: Base-Base interactions energy: -346.334 where: short stacking energy: -137.842 Base-Backbone interact. energy: -0.576 local terms energy: -147.019612 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -39.253 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -468.395564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.395564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.188749 (E_RNA) where: Base-Base interactions energy: -323.789 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.627 local terms energy: -146.772720 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -39.929 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: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -434.423945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.423945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.890289 (E_RNA) where: Base-Base interactions energy: -316.133 where: short stacking energy: -138.808 Base-Backbone interact. energy: -1.500 local terms energy: -123.256821 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -31.636 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -422.791225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.791225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.283030 (E_RNA) where: Base-Base interactions energy: -295.421 where: short stacking energy: -127.670 Base-Backbone interact. energy: -0.698 local terms energy: -132.164345 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -30.935 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -364.617610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.617610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.543783 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -109.089 Base-Backbone interact. energy: -0.200 local terms energy: -112.767126 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 2.926 (S_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: 378 Temperature: 1.350000 Total energy: -367.754172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.754172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.476528 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -104.754 Base-Backbone interact. energy: -0.179 local terms energy: -132.449924 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 4.722 (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: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -543.404872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.404872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.743532 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.949 local terms energy: -166.441234 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -46.402 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: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -531.833428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.833428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.810021 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.340 local terms energy: -164.897690 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 5.977 (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: 379 Temperature: 1.000000 Total energy: -529.277221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.277221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304785 (E_RNA) where: Base-Base interactions energy: -381.672 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.103 local terms energy: -154.530018 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 7.028 (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: 379 Temperature: 1.050000 Total energy: -485.945616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.830310 (E_RNA) where: Base-Base interactions energy: -335.183 where: short stacking energy: -137.558 Base-Backbone interact. energy: 0.361 local terms energy: -154.008469 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -40.767 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: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -481.202692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.202692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.250684 (E_RNA) where: Base-Base interactions energy: -342.130 where: short stacking energy: -140.059 Base-Backbone interact. energy: -0.497 local terms energy: -145.623749 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -430.651182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.651182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.330097 (E_RNA) where: Base-Base interactions energy: -297.186 where: short stacking energy: -137.349 Base-Backbone interact. energy: -1.190 local terms energy: -133.953999 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -433.009806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.009806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.652386 (E_RNA) where: Base-Base interactions energy: -304.722 where: short stacking energy: -125.394 Base-Backbone interact. energy: -1.128 local terms energy: -130.802579 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -411.374039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.374039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.011971 (E_RNA) where: Base-Base interactions energy: -269.645 where: short stacking energy: -122.347 Base-Backbone interact. energy: -1.541 local terms energy: -143.826127 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -412.881998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.881998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.910258 (E_RNA) where: Base-Base interactions energy: -295.638 where: short stacking energy: -120.812 Base-Backbone interact. energy: -1.133 local terms energy: -124.139318 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.259 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -386.945870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.895735 (E_RNA) where: Base-Base interactions energy: -254.128 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.532 local terms energy: -135.235408 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 2.950 (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: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -531.341809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.341809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.633106 (E_RNA) where: Base-Base interactions energy: -383.912 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.232 local terms energy: -153.488973 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -46.948 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -523.268253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.268253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.171315 (E_RNA) where: Base-Base interactions energy: -367.581 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.608 local terms energy: -161.982886 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -46.002 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -501.824447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.824447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976082 (E_RNA) where: Base-Base interactions energy: -348.340 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.303 local terms energy: -159.333212 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -48.869 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -512.421249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.421249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427816 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.694 local terms energy: -151.283070 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -43.954 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -504.965963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.965963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.209171 (E_RNA) where: Base-Base interactions energy: -353.405 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.222 local terms energy: -156.581384 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -441.355424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.355424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.248438 (E_RNA) where: Base-Base interactions energy: -300.298 where: short stacking energy: -133.418 Base-Backbone interact. energy: -3.378 local terms energy: -138.572018 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -414.475255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.475255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.329318 (E_RNA) where: Base-Base interactions energy: -281.625 where: short stacking energy: -128.535 Base-Backbone interact. energy: 2.332 local terms energy: -137.035805 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 1.854 (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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -409.723024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.723024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.800459 (E_RNA) where: Base-Base interactions energy: -285.996 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.263 local terms energy: -126.540858 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -34.440 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -427.264479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.264479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.528130 (E_RNA) where: Base-Base interactions energy: -300.223 where: short stacking energy: -126.165 Base-Backbone interact. energy: -0.941 local terms energy: -134.363732 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -372.988338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.988338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.746618 (E_RNA) where: Base-Base interactions energy: -258.717 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.429 local terms energy: -114.600937 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.758 (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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -540.808938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.808938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915279 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.208 local terms energy: -158.478240 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -45.698 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -532.710489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.528455 (E_RNA) where: Base-Base interactions energy: -375.727 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.187 local terms energy: -161.613913 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 4.818 (S_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: 381 Temperature: 1.000000 Total energy: -517.084973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.084973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.058989 (E_RNA) where: Base-Base interactions energy: -354.465 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.343 local terms energy: -166.251189 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.169 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -494.827763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.827763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.742520 (E_RNA) where: Base-Base interactions energy: -358.550 where: short stacking energy: -149.316 Base-Backbone interact. energy: 1.274 local terms energy: -143.465960 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 5.915 (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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -516.778102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.778102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.878710 (E_RNA) where: Base-Base interactions energy: -371.076 where: short stacking energy: -149.119 Base-Backbone interact. energy: 0.765 local terms energy: -153.567251 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -43.787 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: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -455.991443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.991443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.927969 (E_RNA) where: Base-Base interactions energy: -314.689 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.836 local terms energy: -141.403581 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.937 (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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -424.888587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.888587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.397274 (E_RNA) where: Base-Base interactions energy: -295.268 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.950 local terms energy: -132.178353 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 3.509 (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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -400.874927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.874927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.884668 (E_RNA) where: Base-Base interactions energy: -287.109 where: short stacking energy: -120.872 Base-Backbone interact. energy: -0.367 local terms energy: -114.408665 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -24.534 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: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -383.844734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.844734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.962663 (E_RNA) where: Base-Base interactions energy: -259.893 where: short stacking energy: -106.552 Base-Backbone interact. energy: -0.212 local terms energy: -124.857055 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -344.761098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.761098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.142066 (E_RNA) where: Base-Base interactions energy: -244.822 where: short stacking energy: -85.979 Base-Backbone interact. energy: -1.010 local terms energy: -101.310422 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -531.569940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.569940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.418044 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.568 local terms energy: -153.337773 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -42.206 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -537.318605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.318605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434920 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.079 local terms energy: -161.746854 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.640 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -496.532084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.532084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667269 (E_RNA) where: Base-Base interactions energy: -355.062 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.116 local terms energy: -147.489481 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -42.096 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: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -517.170625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.170625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.324491 (E_RNA) where: Base-Base interactions energy: -367.064 where: short stacking energy: -151.590 Base-Backbone interact. energy: -1.111 local terms energy: -154.149193 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -493.397364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.397364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285714 (E_RNA) where: Base-Base interactions energy: -355.094 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.180 local terms energy: -143.012125 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 4.888 (S_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: 382 Temperature: 1.150000 Total energy: -458.834361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.834361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.007104 (E_RNA) where: Base-Base interactions energy: -326.163 where: short stacking energy: -142.517 Base-Backbone interact. energy: -0.016 local terms energy: -138.827715 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -38.086 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -437.285305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.285305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.468978 (E_RNA) where: Base-Base interactions energy: -303.041 where: short stacking energy: -125.872 Base-Backbone interact. energy: -0.233 local terms energy: -140.194566 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -39.783 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -423.386308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.386308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.393042 (E_RNA) where: Base-Base interactions energy: -293.548 where: short stacking energy: -124.523 Base-Backbone interact. energy: 0.915 local terms energy: -137.760502 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -30.442 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: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -400.769919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.769919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.755525 (E_RNA) where: Base-Base interactions energy: -283.453 where: short stacking energy: -112.461 Base-Backbone interact. energy: -0.339 local terms energy: -117.963053 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -343.373126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.373126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.513649 (E_RNA) where: Base-Base interactions energy: -230.923 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.641 local terms energy: -113.949800 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -536.643099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.643099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713795 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.119 local terms energy: -161.575597 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -45.433 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -526.489306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.489306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.928164 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.123 local terms energy: -161.988558 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -47.066 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -495.115374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.115374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.864343 (E_RNA) where: Base-Base interactions energy: -337.763 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.099 local terms energy: -165.001623 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 7.749 (S_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: 383 Temperature: 1.050000 Total energy: -515.869558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.869558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.336994 (E_RNA) where: Base-Base interactions energy: -368.950 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.233 local terms energy: -152.153959 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -48.060 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -494.801865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.801865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.881768 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.010 local terms energy: -144.681870 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -465.022037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.022037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.318877 (E_RNA) where: Base-Base interactions energy: -327.938 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.167 local terms energy: -143.213954 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -38.107 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -444.552450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.552450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.906133 (E_RNA) where: Base-Base interactions energy: -330.016 where: short stacking energy: -142.141 Base-Backbone interact. energy: -0.073 local terms energy: -119.818001 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -423.265450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.265450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.012355 (E_RNA) where: Base-Base interactions energy: -302.725 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.149 local terms energy: -124.139251 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 3.747 (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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -415.388726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.388726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.508764 (E_RNA) where: Base-Base interactions energy: -298.048 where: short stacking energy: -126.165 Base-Backbone interact. energy: -0.243 local terms energy: -125.218251 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -320.780048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.780048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.649635 (E_RNA) where: Base-Base interactions energy: -224.308 where: short stacking energy: -94.263 Base-Backbone interact. energy: 0.013 local terms energy: -101.354313 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -548.852725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.852725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959094 (E_RNA) where: Base-Base interactions energy: -389.901 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.565 local terms energy: -162.493199 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -39.549 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -519.530389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.530389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.843105 (E_RNA) where: Base-Base interactions energy: -370.869 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.221 local terms energy: -153.753166 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 5.313 (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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -515.761907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.761907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.094630 (E_RNA) where: Base-Base interactions energy: -377.650 where: short stacking energy: -151.871 Base-Backbone interact. energy: -1.023 local terms energy: -144.422098 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -41.771 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: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -520.458735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.458735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.570793 (E_RNA) where: Base-Base interactions energy: -371.294 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.906 local terms energy: -155.371613 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -470.037334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.037334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.429104 (E_RNA) where: Base-Base interactions energy: -326.735 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.232 local terms energy: -149.461888 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -41.187 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -459.978254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.978254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.415887 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -136.228 Base-Backbone interact. energy: -0.310 local terms energy: -148.765545 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 8.438 (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: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -456.417132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.417132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.954811 (E_RNA) where: Base-Base interactions energy: -321.909 where: short stacking energy: -129.532 Base-Backbone interact. energy: -0.025 local terms energy: -141.020903 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 6.538 (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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -386.830475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.830475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.479490 (E_RNA) where: Base-Base interactions energy: -264.860 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.396 local terms energy: -125.223323 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 3.649 (S_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: 384 Temperature: 1.300000 Total energy: -357.811425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.811425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.620360 (E_RNA) where: Base-Base interactions energy: -244.247 where: short stacking energy: -92.471 Base-Backbone interact. energy: -0.218 local terms energy: -116.155675 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -380.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.491705 (E_RNA) where: Base-Base interactions energy: -261.514 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.026 local terms energy: -120.952193 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 1.737 (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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -545.657238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.657238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.600651 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.212 local terms energy: -174.241815 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 3.943 (S_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: 385 Temperature: 0.950000 Total energy: -535.038115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.038115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183535 (E_RNA) where: Base-Base interactions energy: -366.475 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.595 local terms energy: -173.113854 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -45.571 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -524.264391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.264391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345305 (E_RNA) where: Base-Base interactions energy: -374.019 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.179 local terms energy: -154.148008 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -512.744102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.744102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.107159 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.714 local terms energy: -151.127549 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.165 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -464.300982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.300982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.174034 (E_RNA) where: Base-Base interactions energy: -327.446 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.078 local terms energy: -139.650686 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 2.873 (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: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -461.332866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.770377 (E_RNA) where: Base-Base interactions energy: -318.934 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.712 local terms energy: -147.124569 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -40.860 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -445.544662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.544662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.458844 (E_RNA) where: Base-Base interactions energy: -311.964 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.649 local terms energy: -140.846082 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -383.398082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.398082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.710906 (E_RNA) where: Base-Base interactions energy: -261.231 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.245 local terms energy: -123.234554 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -360.121072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.121072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.224897 (E_RNA) where: Base-Base interactions energy: -245.274 where: short stacking energy: -99.977 Base-Backbone interact. energy: -0.369 local terms energy: -117.582442 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -380.748531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.748531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.795355 (E_RNA) where: Base-Base interactions energy: -257.643 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.873 local terms energy: -123.279305 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -29.236 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: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -539.020541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.020541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889725 (E_RNA) where: Base-Base interactions energy: -372.818 where: short stacking energy: -175.556 Base-Backbone interact. energy: -0.029 local terms energy: -172.042738 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 5.869 (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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -532.060601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.060601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.516028 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.154 local terms energy: -161.825328 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -50.874 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: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -520.034574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.034574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.466530 (E_RNA) where: Base-Base interactions energy: -367.910 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.912 local terms energy: -157.644351 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -46.226 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: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -518.139581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.999343 (E_RNA) where: Base-Base interactions energy: -371.743 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.088 local terms energy: -153.168564 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -46.660 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -469.086466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.086466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522330 (E_RNA) where: Base-Base interactions energy: -331.282 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.340 local terms energy: -143.900044 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -452.160693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.160693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.332877 (E_RNA) where: Base-Base interactions energy: -309.831 where: short stacking energy: -132.370 Base-Backbone interact. energy: -0.043 local terms energy: -147.459053 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -446.467090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.467090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.085660 (E_RNA) where: Base-Base interactions energy: -324.622 where: short stacking energy: -125.932 Base-Backbone interact. energy: 1.662 local terms energy: -129.125928 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 5.619 (S_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: 386 Temperature: 1.250000 Total energy: -382.078212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.078212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.468877 (E_RNA) where: Base-Base interactions energy: -258.844 where: short stacking energy: -101.731 Base-Backbone interact. energy: -0.231 local terms energy: -127.393711 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -28.307 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -417.544398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.544398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.681870 (E_RNA) where: Base-Base interactions energy: -292.249 where: short stacking energy: -123.061 Base-Backbone interact. energy: -0.348 local terms energy: -127.084600 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 2.137 (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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -361.297001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.297001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617884 (E_RNA) where: Base-Base interactions energy: -247.448 where: short stacking energy: -108.737 Base-Backbone interact. energy: -0.603 local terms energy: -120.567084 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -27.748 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -543.675132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.675132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.999012 (E_RNA) where: Base-Base interactions energy: -380.153 where: short stacking energy: -148.329 Base-Backbone interact. energy: -1.072 local terms energy: -165.774484 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -533.517128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.517128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.004720 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.502 local terms energy: -151.950513 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -515.751262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.751262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.084065 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.637 local terms energy: -158.394580 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -516.354154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.354154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.129163 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.090 local terms energy: -149.655923 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 4.775 (S_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: 387 Temperature: 1.100000 Total energy: -484.620953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.620953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.085681 (E_RNA) where: Base-Base interactions energy: -347.999 where: short stacking energy: -152.997 Base-Backbone interact. energy: -1.012 local terms energy: -147.074923 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 11.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -459.218323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.218323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.340049 (E_RNA) where: Base-Base interactions energy: -317.152 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.303 local terms energy: -145.884910 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -40.469 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -442.101910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.101910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.313479 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.229 local terms energy: -131.848788 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -35.459 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -448.326105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.326105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.074528 (E_RNA) where: Base-Base interactions energy: -321.015 where: short stacking energy: -135.160 Base-Backbone interact. energy: -1.356 local terms energy: -127.703505 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 1.748 (S_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: 387 Temperature: 1.300000 Total energy: -407.417981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.417981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.975641 (E_RNA) where: Base-Base interactions energy: -287.898 where: short stacking energy: -123.327 Base-Backbone interact. energy: -0.332 local terms energy: -120.745734 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -39.280 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -359.944200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.944200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387776 (E_RNA) where: Base-Base interactions energy: -253.542 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.875 local terms energy: -107.970281 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -536.196653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.301117 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -150.024 Base-Backbone interact. energy: -0.305 local terms energy: -161.080021 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 3.104 (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: 388 Temperature: 0.950000 Total energy: -524.107585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.107585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.162955 (E_RNA) where: Base-Base interactions energy: -370.045 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.397 local terms energy: -158.721580 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -39.502 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: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -519.118087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.118087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869741 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.079 local terms energy: -146.283252 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 3.752 (S_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: 388 Temperature: 1.050000 Total energy: -513.401307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.401307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922438 (E_RNA) where: Base-Base interactions energy: -364.822 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.171 local terms energy: -155.929315 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 7.521 (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: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -482.633970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.633970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.501797 (E_RNA) where: Base-Base interactions energy: -339.718 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.862 local terms energy: -151.921590 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 9.868 (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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -454.998022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.998022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.733431 (E_RNA) where: Base-Base interactions energy: -317.736 where: short stacking energy: -140.820 Base-Backbone interact. energy: -0.643 local terms energy: -142.354771 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -39.406 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: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -432.983111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.983111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.758995 (E_RNA) where: Base-Base interactions energy: -306.304 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.106 local terms energy: -135.348599 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 8.776 (S_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: 388 Temperature: 1.250000 Total energy: -413.599668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.599668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.192579 (E_RNA) where: Base-Base interactions energy: -284.290 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.243 local terms energy: -131.659795 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -29.179 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -429.580387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.580387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.968933 (E_RNA) where: Base-Base interactions energy: -294.400 where: short stacking energy: -137.295 Base-Backbone interact. energy: -0.960 local terms energy: -135.609474 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 1.389 (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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -344.564476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.564476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.613371 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.340 local terms energy: -111.044646 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -33.468 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: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -539.396464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.396464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.823688 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -154.393 Base-Backbone interact. energy: -1.077 local terms energy: -160.755694 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -47.415 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -525.380697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.380697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.005478 (E_RNA) where: Base-Base interactions energy: -378.029 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.844 local terms energy: -155.132484 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 8.625 (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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -502.138144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.138144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.501629 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.489 local terms energy: -151.894423 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 9.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -499.844794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.844794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.188663 (E_RNA) where: Base-Base interactions energy: -357.108 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.496 local terms energy: -146.584475 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.595 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: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -492.691754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.691754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.297351 (E_RNA) where: Base-Base interactions energy: -360.966 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.437 local terms energy: -137.894412 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 6.606 (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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -439.061094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.061094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.210799 (E_RNA) where: Base-Base interactions energy: -312.854 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.099 local terms energy: -135.257179 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -413.774350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.774350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.885430 (E_RNA) where: Base-Base interactions energy: -294.922 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.277 local terms energy: -124.685808 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 6.111 (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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -441.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.610142 (E_RNA) where: Base-Base interactions energy: -297.008 where: short stacking energy: -127.847 Base-Backbone interact. energy: 0.472 local terms energy: -152.074571 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -40.455 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: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -421.049679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.049679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.304995 (E_RNA) where: Base-Base interactions energy: -298.666 where: short stacking energy: -131.113 Base-Backbone interact. energy: -1.022 local terms energy: -131.616417 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 10.255 (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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -369.982623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.982623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.146435 (E_RNA) where: Base-Base interactions energy: -246.885 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.140 local terms energy: -125.121602 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -530.372377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.372377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923702 (E_RNA) where: Base-Base interactions energy: -380.410 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.260 local terms energy: -156.253770 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 6.551 (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: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -530.347737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.347737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.463048 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.151 local terms energy: -158.965580 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -45.978 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: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -501.264743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.264743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.867076 (E_RNA) where: Base-Base interactions energy: -348.977 where: short stacking energy: -141.761 Base-Backbone interact. energy: -1.031 local terms energy: -154.859079 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -513.603612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.603612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.239180 (E_RNA) where: Base-Base interactions energy: -363.136 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.099 local terms energy: -156.003753 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.127 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: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -487.016919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.016919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013876 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.393 local terms energy: -152.693944 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -39.070 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: 390 Temperature: 1.150000 Total energy: -455.578572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.578572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.315485 (E_RNA) where: Base-Base interactions energy: -324.597 where: short stacking energy: -132.451 Base-Backbone interact. energy: 0.304 local terms energy: -140.021962 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 8.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -451.102556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.102556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.783413 (E_RNA) where: Base-Base interactions energy: -314.109 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.056 local terms energy: -140.618809 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -439.923600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.923600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.198832 (E_RNA) where: Base-Base interactions energy: -308.775 where: short stacking energy: -133.971 Base-Backbone interact. energy: 0.938 local terms energy: -141.362109 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -425.922832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.922832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.680404 (E_RNA) where: Base-Base interactions energy: -298.242 where: short stacking energy: -128.065 Base-Backbone interact. energy: -0.293 local terms energy: -132.144687 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -38.387 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -366.287590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.287590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.872263 (E_RNA) where: Base-Base interactions energy: -247.093 where: short stacking energy: -93.625 Base-Backbone interact. energy: -0.174 local terms energy: -120.605180 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -531.447679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294209 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.663 local terms energy: -139.363441 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -37.894 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: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -530.542115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.542115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804984 (E_RNA) where: Base-Base interactions energy: -378.723 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.717 local terms energy: -157.364271 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -44.367 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -509.592663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.592663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.519935 (E_RNA) where: Base-Base interactions energy: -367.846 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.562 local terms energy: -147.111664 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -34.442 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: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -507.338568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.338568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.877631 (E_RNA) where: Base-Base interactions energy: -362.421 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.782 local terms energy: -150.674397 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -468.761998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513590 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -139.305 Base-Backbone interact. energy: 0.713 local terms energy: -139.169641 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -35.387 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -458.497021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.497021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.448848 (E_RNA) where: Base-Base interactions energy: -323.061 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.518 local terms energy: -139.869975 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 4.952 (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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -411.918057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.918057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.363167 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -120.667 Base-Backbone interact. energy: -1.592 local terms energy: -138.484622 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -38.719 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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -431.438460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.438460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.906343 (E_RNA) where: Base-Base interactions energy: -319.261 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.148 local terms energy: -120.497178 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -427.571903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.571903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.714527 (E_RNA) where: Base-Base interactions energy: -319.685 where: short stacking energy: -130.981 Base-Backbone interact. energy: -0.696 local terms energy: -113.332991 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -31.347 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -371.075405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.075405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.276087 (E_RNA) where: Base-Base interactions energy: -261.980 where: short stacking energy: -110.053 Base-Backbone interact. energy: -1.522 local terms energy: -109.774631 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 2.201 (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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -543.782209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155474 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.363 local terms energy: -162.625849 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -48.761 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -521.601944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.601944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.004670 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.149 local terms energy: -163.776795 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -46.642 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: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -511.883173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.883173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.272546 (E_RNA) where: Base-Base interactions energy: -359.616 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.106 local terms energy: -156.550594 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -479.706458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.706458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.508307 (E_RNA) where: Base-Base interactions energy: -344.255 where: short stacking energy: -130.568 Base-Backbone interact. energy: 0.112 local terms energy: -141.365999 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -466.422569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.422569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855273 (E_RNA) where: Base-Base interactions energy: -326.634 where: short stacking energy: -130.845 Base-Backbone interact. energy: -0.837 local terms energy: -143.384294 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -35.011 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -464.925840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.925840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.865199 (E_RNA) where: Base-Base interactions energy: -342.237 where: short stacking energy: -138.934 Base-Backbone interact. energy: -0.518 local terms energy: -129.110098 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -43.296 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -406.933482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.933482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.509096 (E_RNA) where: Base-Base interactions energy: -279.579 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.192 local terms energy: -131.737967 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 4.576 (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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -397.452190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.452190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.349995 (E_RNA) where: Base-Base interactions energy: -298.303 where: short stacking energy: -104.432 Base-Backbone interact. energy: -1.016 local terms energy: -99.030259 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -398.848111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.848111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.554017 (E_RNA) where: Base-Base interactions energy: -285.052 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.605 local terms energy: -119.897421 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -26.926 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: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -383.230714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.230714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.020283 (E_RNA) where: Base-Base interactions energy: -261.224 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.712 local terms energy: -123.084092 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. 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: -540.115786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.115786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.996506 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.610 local terms energy: -162.280199 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -42.392 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -519.438292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.438292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.048843 (E_RNA) where: Base-Base interactions energy: -371.634 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.037 local terms energy: -153.377297 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -514.969485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.969485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.698018 (E_RNA) where: Base-Base interactions energy: -367.312 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.223 local terms energy: -151.163543 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.914 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -480.823642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.823642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.055169 (E_RNA) where: Base-Base interactions energy: -345.359 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.401 local terms energy: -142.294389 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -507.205017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.205017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.116489 (E_RNA) where: Base-Base interactions energy: -346.644 where: short stacking energy: -153.636 Base-Backbone interact. energy: -2.993 local terms energy: -162.479540 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 4.911 (S_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: 393 Temperature: 1.150000 Total energy: -493.895194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.895194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.618499 (E_RNA) where: Base-Base interactions energy: -351.622 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.245 local terms energy: -147.751924 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 5.723 (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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -442.503606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.503606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.757894 (E_RNA) where: Base-Base interactions energy: -319.276 where: short stacking energy: -123.960 Base-Backbone interact. energy: -0.106 local terms energy: -125.376519 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -33.392 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -399.114755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.114755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.147350 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -117.832 Base-Backbone interact. energy: -0.793 local terms energy: -132.186968 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -371.683120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.683120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.567017 (E_RNA) where: Base-Base interactions energy: -269.538 where: short stacking energy: -111.741 Base-Backbone interact. energy: 1.756 local terms energy: -106.785234 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -26.801 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -371.779419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.779419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.143190 (E_RNA) where: Base-Base interactions energy: -264.683 where: short stacking energy: -105.074 Base-Backbone interact. energy: -0.956 local terms energy: -112.503778 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -541.480730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.480730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690597 (E_RNA) where: Base-Base interactions energy: -387.162 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.250 local terms energy: -158.278317 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 4.210 (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: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -520.810615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.810615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.063980 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.184 local terms energy: -161.538865 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -45.929 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: 394 Temperature: 1.000000 Total energy: -512.312434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.312434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.538575 (E_RNA) where: Base-Base interactions energy: -365.951 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.042 local terms energy: -151.545018 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -483.725504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.725504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936173 (E_RNA) where: Base-Base interactions energy: -329.107 where: short stacking energy: -149.705 Base-Backbone interact. energy: 0.023 local terms energy: -159.852613 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -484.128092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.128092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.432608 (E_RNA) where: Base-Base interactions energy: -332.151 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.143 local terms energy: -157.139272 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -43.103 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: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -476.600212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.600212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.088776 (E_RNA) where: Base-Base interactions energy: -344.473 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.074 local terms energy: -136.542192 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -433.266991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.266991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.689466 (E_RNA) where: Base-Base interactions energy: -302.114 where: short stacking energy: -109.361 Base-Backbone interact. energy: -0.258 local terms energy: -132.317242 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -429.449609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.449609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.832200 (E_RNA) where: Base-Base interactions energy: -299.397 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.561 local terms energy: -130.874405 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -30.819 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -394.628603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.628603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.663933 (E_RNA) where: Base-Base interactions energy: -262.665 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.611 local terms energy: -132.388677 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -28.899 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -358.093450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.093450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.003562 (E_RNA) where: Base-Base interactions energy: -251.937 where: short stacking energy: -104.549 Base-Backbone interact. energy: 1.481 local terms energy: -110.547302 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. 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: -543.258129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.258129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570211 (E_RNA) where: Base-Base interactions energy: -381.565 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.143 local terms energy: -167.862270 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -526.386194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.386194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.383208 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.113 local terms energy: -153.959496 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -41.647 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -519.451634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.451634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.497319 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.333 local terms energy: -160.051215 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -45.439 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: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -498.956556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.956556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064020 (E_RNA) where: Base-Base interactions energy: -350.828 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.117 local terms energy: -153.118240 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -42.369 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: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -488.269101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.269101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.605803 (E_RNA) where: Base-Base interactions energy: -335.129 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.260 local terms energy: -159.216470 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -44.142 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -446.968642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.968642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.290386 (E_RNA) where: Base-Base interactions energy: -311.951 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.283 local terms energy: -138.056578 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -35.538 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: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -440.722498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.722498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.276168 (E_RNA) where: Base-Base interactions energy: -326.678 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.174 local terms energy: -122.424176 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -415.714211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.714211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.404024 (E_RNA) where: Base-Base interactions energy: -305.452 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.200 local terms energy: -116.751866 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -29.482 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -401.704062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.704062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.737818 (E_RNA) where: Base-Base interactions energy: -293.132 where: short stacking energy: -104.380 Base-Backbone interact. energy: -1.078 local terms energy: -115.527958 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -343.877069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.877069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.494842 (E_RNA) where: Base-Base interactions energy: -239.586 where: short stacking energy: -92.986 Base-Backbone interact. energy: -0.708 local terms energy: -107.200902 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -536.826789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.826789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303227 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.547 local terms energy: -154.399862 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -534.079214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.079214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.583064 (E_RNA) where: Base-Base interactions energy: -377.719 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.335 local terms energy: -159.529225 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -45.149 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -509.886974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.774906 (E_RNA) where: Base-Base interactions energy: -367.120 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.411 local terms energy: -147.243535 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 4.888 (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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -492.635148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.635148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.558171 (E_RNA) where: Base-Base interactions energy: -341.044 where: short stacking energy: -141.652 Base-Backbone interact. energy: -0.775 local terms energy: -155.738939 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. 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: -466.034233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.034233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.437824 (E_RNA) where: Base-Base interactions energy: -339.501 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.082 local terms energy: -131.855120 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -35.172 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -459.697946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.697946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.441505 (E_RNA) where: Base-Base interactions energy: -322.260 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.004 local terms energy: -144.177738 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -460.779387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.779387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.860109 (E_RNA) where: Base-Base interactions energy: -326.228 where: short stacking energy: -129.839 Base-Backbone interact. energy: -0.133 local terms energy: -139.499028 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -43.432 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -449.085349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.085349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.525970 (E_RNA) where: Base-Base interactions energy: -321.266 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.744 local terms energy: -131.515609 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -46.225 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -343.333479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.333479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.802022 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -84.792 Base-Backbone interact. energy: -0.366 local terms energy: -129.769950 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 9.469 (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: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -383.775570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.775570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.376930 (E_RNA) where: Base-Base interactions energy: -280.745 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.220 local terms energy: -108.411465 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. 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: -530.730661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.730661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847557 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -146.150 Base-Backbone interact. energy: -0.595 local terms energy: -147.294157 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -517.346482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.346482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.747911 (E_RNA) where: Base-Base interactions energy: -365.128 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.321 local terms energy: -158.298402 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 6.401 (S_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: -517.753154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.753154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.991263 (E_RNA) where: Base-Base interactions energy: -372.529 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.077 local terms energy: -150.385455 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -44.751 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -488.321904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.321904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.213343 (E_RNA) where: Base-Base interactions energy: -342.553 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.535 local terms energy: -151.125315 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 5.891 (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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -463.896841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.896841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.047672 (E_RNA) where: Base-Base interactions energy: -322.388 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.063 local terms energy: -143.596096 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -476.865819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.865819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.312495 (E_RNA) where: Base-Base interactions energy: -349.396 where: short stacking energy: -149.522 Base-Backbone interact. energy: -0.832 local terms energy: -132.084732 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -36.769 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -438.934340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.934340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.284596 (E_RNA) where: Base-Base interactions energy: -303.892 where: short stacking energy: -121.176 Base-Backbone interact. energy: -0.170 local terms energy: -141.222253 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -420.372873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.372873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.666719 (E_RNA) where: Base-Base interactions energy: -314.514 where: short stacking energy: -127.870 Base-Backbone interact. energy: -0.329 local terms energy: -111.823600 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -28.620 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: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -360.838779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.838779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.335330 (E_RNA) where: Base-Base interactions energy: -253.210 where: short stacking energy: -111.891 Base-Backbone interact. energy: -0.507 local terms energy: -109.618038 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 2.497 (S_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: 397 Temperature: 1.350000 Total energy: -409.290433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.290433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.316202 (E_RNA) where: Base-Base interactions energy: -296.142 where: short stacking energy: -120.159 Base-Backbone interact. energy: 1.358 local terms energy: -120.532169 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -35.153 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -531.544329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.544329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026081 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.472 local terms energy: -159.354321 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -38.575 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -517.899870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.899870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405900 (E_RNA) where: Base-Base interactions energy: -355.655 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.035 local terms energy: -166.715981 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 4.506 (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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -532.069593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.660682 (E_RNA) where: Base-Base interactions energy: -380.136 where: short stacking energy: -141.965 Base-Backbone interact. energy: -0.587 local terms energy: -154.937622 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -41.978 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -479.127420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.127420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.977541 (E_RNA) where: Base-Base interactions energy: -340.848 where: short stacking energy: -140.338 Base-Backbone interact. energy: -0.732 local terms energy: -143.398167 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -34.731 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -485.387946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.387946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.678715 (E_RNA) where: Base-Base interactions energy: -338.368 where: short stacking energy: -128.939 Base-Backbone interact. energy: -1.426 local terms energy: -152.884791 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -464.896552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.896552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.699948 (E_RNA) where: Base-Base interactions energy: -318.260 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.876 local terms energy: -149.563642 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -446.837612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.837612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.285970 (E_RNA) where: Base-Base interactions energy: -310.600 where: short stacking energy: -135.475 Base-Backbone interact. energy: 1.075 local terms energy: -139.760821 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.528 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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -446.014932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.014932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.725380 (E_RNA) where: Base-Base interactions energy: -311.559 where: short stacking energy: -126.197 Base-Backbone interact. energy: 1.683 local terms energy: -139.849300 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. 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: -373.565747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.565747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.846412 (E_RNA) where: Base-Base interactions energy: -257.199 where: short stacking energy: -103.457 Base-Backbone interact. energy: 0.127 local terms energy: -120.774529 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 4.281 (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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -404.330039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.330039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.954939 (E_RNA) where: Base-Base interactions energy: -295.120 where: short stacking energy: -122.515 Base-Backbone interact. energy: -0.214 local terms energy: -115.620938 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -38.518 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: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -541.250557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.511228 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.108 local terms energy: -161.688463 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 4.261 (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: 399 Temperature: 0.950000 Total energy: -529.990510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.063306 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.062 local terms energy: -166.707877 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -45.655 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -504.832970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.832970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.556756 (E_RNA) where: Base-Base interactions energy: -351.211 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.312 local terms energy: -159.033614 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.294 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -489.980353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.980353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.677040 (E_RNA) where: Base-Base interactions energy: -336.967 where: short stacking energy: -147.540 Base-Backbone interact. energy: -1.395 local terms energy: -158.315455 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -47.082 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: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -477.432962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.432962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.897088 (E_RNA) where: Base-Base interactions energy: -344.359 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.959 local terms energy: -137.578309 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. 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: -477.903006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.903006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.837681 (E_RNA) where: Base-Base interactions energy: -333.336 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.925 local terms energy: -151.576531 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 7.935 (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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -441.875472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.875472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.542166 (E_RNA) where: Base-Base interactions energy: -310.050 where: short stacking energy: -134.521 Base-Backbone interact. energy: -0.643 local terms energy: -132.849338 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -449.353675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.353675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.166973 (E_RNA) where: Base-Base interactions energy: -313.565 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.619 local terms energy: -140.982746 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -37.316 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -359.157105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.157105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.969164 (E_RNA) where: Base-Base interactions energy: -252.441 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.596 local terms energy: -112.932250 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -11.973 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: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -401.988212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.988212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.922356 (E_RNA) where: Base-Base interactions energy: -277.298 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.230 local terms energy: -126.394648 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -30.907 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -540.584535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.078484 (E_RNA) where: Base-Base interactions energy: -376.660 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.364 local terms energy: -167.054442 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -44.523 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -535.700762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.700762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.412188 (E_RNA) where: Base-Base interactions energy: -377.120 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.635 local terms energy: -163.656913 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -47.110 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -524.046295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.046295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.180486 (E_RNA) where: Base-Base interactions energy: -377.851 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.661 local terms energy: -151.668904 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.294 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -515.326174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.326174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.666756 (E_RNA) where: Base-Base interactions energy: -367.057 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.079 local terms energy: -156.530929 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.143 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -475.565789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.565789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488585 (E_RNA) where: Base-Base interactions energy: -334.294 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.053 local terms energy: -146.141130 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 4.923 (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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -468.644973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.644973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.818099 (E_RNA) where: Base-Base interactions energy: -336.241 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.026 local terms energy: -139.551553 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -449.733605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.733605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523620 (E_RNA) where: Base-Base interactions energy: -320.884 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.387 local terms energy: -132.252780 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 3.790 (S_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: 400 Temperature: 1.250000 Total energy: -407.814404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.814404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.116304 (E_RNA) where: Base-Base interactions energy: -270.988 where: short stacking energy: -125.323 Base-Backbone interact. energy: 1.209 local terms energy: -141.337336 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -32.536 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -406.351156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.351156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.437247 (E_RNA) where: Base-Base interactions energy: -284.760 where: short stacking energy: -107.934 Base-Backbone interact. energy: -1.188 local terms energy: -122.489694 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -34.276 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -347.436112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.436112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.934765 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -101.337 Base-Backbone interact. energy: -0.752 local terms energy: -98.399318 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -546.689505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.689505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472143 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.694 local terms energy: -169.279757 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -47.752 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -536.850599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.850599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.133334 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.020 local terms energy: -158.441591 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -46.257 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -533.887255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.395160 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.680 local terms energy: -158.151378 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -44.448 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -488.056445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.056445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.352084 (E_RNA) where: Base-Base interactions energy: -355.717 where: short stacking energy: -143.223 Base-Backbone interact. energy: -1.442 local terms energy: -137.192892 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -35.343 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -490.796126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.796126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.225892 (E_RNA) where: Base-Base interactions energy: -352.426 where: short stacking energy: -146.366 Base-Backbone interact. energy: 0.744 local terms energy: -145.543487 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 6.430 (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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -455.168236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.168236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.279148 (E_RNA) where: Base-Base interactions energy: -325.773 where: short stacking energy: -122.097 Base-Backbone interact. energy: -1.475 local terms energy: -134.031079 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -433.137448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.137448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.299555 (E_RNA) where: Base-Base interactions energy: -305.595 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.245 local terms energy: -135.458707 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 8.162 (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: 401 Temperature: 1.250000 Total energy: -422.774258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.774258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.114784 (E_RNA) where: Base-Base interactions energy: -287.981 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.245 local terms energy: -139.888885 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -380.770358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.770358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.728171 (E_RNA) where: Base-Base interactions energy: -268.415 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.284 local terms energy: -114.029236 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 1.958 (S_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: -368.912014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.912014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.731159 (E_RNA) where: Base-Base interactions energy: -264.293 where: short stacking energy: -112.193 Base-Backbone interact. energy: -1.623 local terms energy: -104.814804 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -25.336 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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -536.458189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.458189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630645 (E_RNA) where: Base-Base interactions energy: -379.040 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.947 local terms energy: -160.643852 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 4.172 (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: 402 Temperature: 0.950000 Total energy: -537.993544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.993544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718062 (E_RNA) where: Base-Base interactions energy: -377.520 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.163 local terms energy: -167.035305 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -512.323124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.323124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.743169 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.619 local terms energy: -144.845909 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -46.605 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -486.748719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.748719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.679390 (E_RNA) where: Base-Base interactions energy: -344.743 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.122 local terms energy: -148.815066 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 6.931 (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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -503.687335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.687335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.614032 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.199 local terms energy: -149.598386 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 6.927 (S_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: -451.739789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.739789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.395692 (E_RNA) where: Base-Base interactions energy: -312.620 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.775 local terms energy: -146.000932 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -38.832 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: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -461.655479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.655479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.974965 (E_RNA) where: Base-Base interactions energy: -321.272 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.082 local terms energy: -144.620989 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -41.802 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: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -424.720400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.720400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.877440 (E_RNA) where: Base-Base interactions energy: -306.366 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.703 local terms energy: -123.808455 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -34.530 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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -397.903126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.903126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.486209 (E_RNA) where: Base-Base interactions energy: -268.655 where: short stacking energy: -97.263 Base-Backbone interact. energy: -0.393 local terms energy: -130.438016 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -360.690943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.690943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.557488 (E_RNA) where: Base-Base interactions energy: -258.307 where: short stacking energy: -108.119 Base-Backbone interact. energy: -1.107 local terms energy: -102.142899 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -542.010577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.010577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283921 (E_RNA) where: Base-Base interactions energy: -373.059 where: short stacking energy: -162.266 Base-Backbone interact. energy: 0.343 local terms energy: -174.568071 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.524 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -532.601491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.601491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485241 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.260 local terms energy: -159.966020 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -46.477 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -520.786792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.786792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.175539 (E_RNA) where: Base-Base interactions energy: -372.061 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.988 local terms energy: -154.126013 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -46.770 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -502.300144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.300144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.982121 (E_RNA) where: Base-Base interactions energy: -356.787 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.605 local terms energy: -153.590666 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -459.076867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.076867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.485394 (E_RNA) where: Base-Base interactions energy: -324.922 where: short stacking energy: -139.457 Base-Backbone interact. energy: 0.125 local terms energy: -139.688825 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -42.003 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -455.023822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.023822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.300423 (E_RNA) where: Base-Base interactions energy: -319.402 where: short stacking energy: -133.300 Base-Backbone interact. energy: -1.043 local terms energy: -140.855064 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -38.283 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -448.239709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.239709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.359921 (E_RNA) where: Base-Base interactions energy: -325.806 where: short stacking energy: -133.526 Base-Backbone interact. energy: 0.212 local terms energy: -126.766013 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -39.645 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: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -436.069259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.069259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.269176 (E_RNA) where: Base-Base interactions energy: -317.841 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.644 local terms energy: -123.784631 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -37.950 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: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -393.072078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.072078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.558690 (E_RNA) where: Base-Base interactions energy: -271.442 where: short stacking energy: -114.848 Base-Backbone interact. energy: -1.870 local terms energy: -123.247169 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -28.728 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: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -339.584729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.584729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.877247 (E_RNA) where: Base-Base interactions energy: -245.834 where: short stacking energy: -99.370 Base-Backbone interact. energy: 1.058 local terms energy: -101.101541 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -22.103 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: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -542.866518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.866518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.284887 (E_RNA) where: Base-Base interactions energy: -374.606 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.185 local terms energy: -173.493914 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.307 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: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -521.407717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.407717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.869740 (E_RNA) where: Base-Base interactions energy: -366.945 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.148 local terms energy: -161.775851 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -47.478 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -506.082796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.082796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.707595 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.239 local terms energy: -153.004076 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.160 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -502.982919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.982919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.511923 (E_RNA) where: Base-Base interactions energy: -355.525 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.249 local terms energy: -150.737409 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 3.529 (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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -490.933871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.933871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.267796 (E_RNA) where: Base-Base interactions energy: -346.573 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.158 local terms energy: -148.537519 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -39.843 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: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -441.996620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.996620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.684304 (E_RNA) where: Base-Base interactions energy: -311.081 where: short stacking energy: -133.140 Base-Backbone interact. energy: -0.989 local terms energy: -136.614983 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -35.330 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -456.564030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.564030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.233252 (E_RNA) where: Base-Base interactions energy: -326.822 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.274 local terms energy: -137.136457 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 7.669 (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: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -438.327230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.327230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.892018 (E_RNA) where: Base-Base interactions energy: -320.172 where: short stacking energy: -130.402 Base-Backbone interact. energy: 0.178 local terms energy: -124.897767 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -30.873 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: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -420.165686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.165686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.792813 (E_RNA) where: Base-Base interactions energy: -294.654 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.678 local terms energy: -134.460837 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 9.627 (S_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: 404 Temperature: 1.350000 Total energy: -384.190941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.190941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.036429 (E_RNA) where: Base-Base interactions energy: -271.719 where: short stacking energy: -104.943 Base-Backbone interact. energy: -0.189 local terms energy: -115.127959 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -544.671460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152332 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.090 local terms energy: -167.238667 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 6.481 (S_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: 405 Temperature: 0.950000 Total energy: -519.909143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.909143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252393 (E_RNA) where: Base-Base interactions energy: -364.125 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.020 local terms energy: -162.107420 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -514.758764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.758764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547029 (E_RNA) where: Base-Base interactions energy: -356.550 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.812 local terms energy: -163.184475 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -46.508 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: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -496.939033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.939033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.095464 (E_RNA) where: Base-Base interactions energy: -341.245 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.429 local terms energy: -160.421443 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.265 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: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -497.023946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.023946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.486182 (E_RNA) where: Base-Base interactions energy: -362.944 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.037 local terms energy: -141.504996 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -45.412 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: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -466.718458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.718458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.908859 (E_RNA) where: Base-Base interactions energy: -330.767 where: short stacking energy: -129.017 Base-Backbone interact. energy: -0.032 local terms energy: -140.109434 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 4.190 (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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -442.103951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.103951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.569070 (E_RNA) where: Base-Base interactions energy: -301.733 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.414 local terms energy: -145.422116 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -41.817 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: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -405.465870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.465870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.975312 (E_RNA) where: Base-Base interactions energy: -288.034 where: short stacking energy: -114.259 Base-Backbone interact. energy: -0.652 local terms energy: -121.288786 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -29.165 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -417.527883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.527883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.011299 (E_RNA) where: Base-Base interactions energy: -316.136 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.449 local terms energy: -108.425754 where: bonds (distance) C4'-P energy: -6.643 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -34.189 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: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -373.393194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.393194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.200212 (E_RNA) where: Base-Base interactions energy: -253.304 where: short stacking energy: -110.445 Base-Backbone interact. energy: -0.065 local terms energy: -124.831327 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 4.807 (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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -547.111427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.492740 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.123 local terms energy: -171.563824 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 3.381 (S_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: 406 Temperature: 0.950000 Total energy: -522.691268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.691268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.966397 (E_RNA) where: Base-Base interactions energy: -362.845 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.068 local terms energy: -166.053525 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -527.439659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.601479 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -145.050 Base-Backbone interact. energy: 0.079 local terms energy: -163.071721 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -491.209353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.209353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.457152 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.459 local terms energy: -155.780199 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -498.302124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.302124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.127879 (E_RNA) where: Base-Base interactions energy: -356.146 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.961 local terms energy: -147.020512 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -45.824 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: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -458.839418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.839418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.905131 (E_RNA) where: Base-Base interactions energy: -322.966 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.020 local terms energy: -141.918706 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -446.773147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.773147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.222010 (E_RNA) where: Base-Base interactions energy: -306.374 where: short stacking energy: -138.795 Base-Backbone interact. energy: 0.805 local terms energy: -148.652734 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -394.237887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.237887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.872305 (E_RNA) where: Base-Base interactions energy: -278.427 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.338 local terms energy: -116.106860 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -379.815858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.815858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223944 (E_RNA) where: Base-Base interactions energy: -262.380 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.108 local terms energy: -122.736020 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -365.872615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.872615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.464561 (E_RNA) where: Base-Base interactions energy: -262.080 where: short stacking energy: -103.383 Base-Backbone interact. energy: -0.276 local terms energy: -112.108239 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -537.643902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.643902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.230932 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.123 local terms energy: -159.170340 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -47.021 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -529.945248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.945248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.939535 (E_RNA) where: Base-Base interactions energy: -374.112 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.439 local terms energy: -162.388126 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -43.999 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: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -511.661910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.661910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.351158 (E_RNA) where: Base-Base interactions energy: -358.004 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.800 local terms energy: -158.547702 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 5.689 (S_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: 407 Temperature: 1.050000 Total energy: -474.012520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.012520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.147358 (E_RNA) where: Base-Base interactions energy: -327.037 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.292 local terms energy: -154.817961 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -468.014291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.014291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.926182 (E_RNA) where: Base-Base interactions energy: -318.746 where: short stacking energy: -140.420 Base-Backbone interact. energy: -0.703 local terms energy: -154.478012 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 5.912 (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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -459.161124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.161124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.202639 (E_RNA) where: Base-Base interactions energy: -328.739 where: short stacking energy: -138.513 Base-Backbone interact. energy: -1.343 local terms energy: -136.120227 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -32.820 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -451.978263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.978263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056362 (E_RNA) where: Base-Base interactions energy: -316.790 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.025 local terms energy: -144.241790 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -399.596833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.596833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.553367 (E_RNA) where: Base-Base interactions energy: -270.784 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.787 local terms energy: -129.982469 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -362.827118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.827118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.861425 (E_RNA) where: Base-Base interactions energy: -245.495 where: short stacking energy: -103.300 Base-Backbone interact. energy: 0.737 local terms energy: -121.103852 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -24.235 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -352.030890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.030890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.767946 (E_RNA) where: Base-Base interactions energy: -244.235 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.106 local terms energy: -115.427177 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -29.443 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -546.931915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.194815 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.867 local terms energy: -153.246620 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -46.479 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -540.946243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.946243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.100746 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.909 local terms energy: -163.043070 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -46.694 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: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -487.202023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.202023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628070 (E_RNA) where: Base-Base interactions energy: -340.075 where: short stacking energy: -143.026 Base-Backbone interact. energy: 0.741 local terms energy: -154.293361 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -495.665447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.665447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.915206 (E_RNA) where: Base-Base interactions energy: -356.654 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.182 local terms energy: -143.079308 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -484.443842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.443842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.212017 (E_RNA) where: Base-Base interactions energy: -339.573 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.755 local terms energy: -149.883898 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 5.768 (S_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: 408 Temperature: 1.150000 Total energy: -448.976869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.976869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.535943 (E_RNA) where: Base-Base interactions energy: -323.423 where: short stacking energy: -132.039 Base-Backbone interact. energy: -0.636 local terms energy: -132.476354 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 7.559 (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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -438.846634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.846634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.626235 (E_RNA) where: Base-Base interactions energy: -303.811 where: short stacking energy: -128.743 Base-Backbone interact. energy: -1.131 local terms energy: -137.683859 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -393.121714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.121714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.967399 (E_RNA) where: Base-Base interactions energy: -272.750 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.515 local terms energy: -123.701770 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. 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: -376.425590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.425590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.733754 (E_RNA) where: Base-Base interactions energy: -260.659 where: short stacking energy: -109.403 Base-Backbone interact. energy: -0.272 local terms energy: -117.802733 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -360.787835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.787835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.722646 (E_RNA) where: Base-Base interactions energy: -249.432 where: short stacking energy: -104.927 Base-Backbone interact. energy: -0.630 local terms energy: -113.659767 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -21.718 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: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -543.644150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.644150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.338438 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.126 local terms energy: -165.801020 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -45.060 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -533.829245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.829245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.423740 (E_RNA) where: Base-Base interactions energy: -372.336 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.563 local terms energy: -167.524601 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -48.750 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -494.589366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.589366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.480984 (E_RNA) where: Base-Base interactions energy: -340.180 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.368 local terms energy: -159.932535 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -484.664064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.664064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398300 (E_RNA) where: Base-Base interactions energy: -341.405 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.153 local terms energy: -152.840672 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -479.171545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.171545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.123487 (E_RNA) where: Base-Base interactions energy: -334.721 where: short stacking energy: -131.280 Base-Backbone interact. energy: -0.368 local terms energy: -149.034022 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -464.384284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.384284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.110247 (E_RNA) where: Base-Base interactions energy: -322.086 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.487 local terms energy: -148.536958 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -38.512 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -459.794420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.794420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.176631 (E_RNA) where: Base-Base interactions energy: -319.167 where: short stacking energy: -137.032 Base-Backbone interact. energy: -1.157 local terms energy: -145.852852 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 6.382 (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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -389.628737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.241587 (E_RNA) where: Base-Base interactions energy: -263.713 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.162 local terms energy: -129.366945 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -28.628 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -372.796567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.796567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.003969 (E_RNA) where: Base-Base interactions energy: -254.425 where: short stacking energy: -116.084 Base-Backbone interact. energy: -1.627 local terms energy: -120.952813 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -379.273504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.273504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.719534 (E_RNA) where: Base-Base interactions energy: -274.880 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.505 local terms energy: -106.335034 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 2.446 (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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -553.899519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520715 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.668 local terms energy: -162.085291 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -46.963 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: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -540.895922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.895922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533179 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.068 local terms energy: -164.556857 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -47.686 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -498.038054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.038054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.871769 (E_RNA) where: Base-Base interactions energy: -353.925 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.977 local terms energy: -146.970055 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -42.967 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -509.831093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.831093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.998625 (E_RNA) where: Base-Base interactions energy: -354.550 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.197 local terms energy: -161.251776 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -479.895116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.895116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.070892 (E_RNA) where: Base-Base interactions energy: -326.941 where: short stacking energy: -140.287 Base-Backbone interact. energy: -0.004 local terms energy: -158.126374 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -463.177509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.177509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.263661 (E_RNA) where: Base-Base interactions energy: -329.950 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.352 local terms energy: -138.960913 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -36.093 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: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -432.864345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.864345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.390971 (E_RNA) where: Base-Base interactions energy: -319.501 where: short stacking energy: -123.460 Base-Backbone interact. energy: 3.367 local terms energy: -118.256810 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -19.661 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -383.887715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.887715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.249878 (E_RNA) where: Base-Base interactions energy: -262.768 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.294 local terms energy: -122.187600 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -386.149140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.149140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.006035 (E_RNA) where: Base-Base interactions energy: -284.115 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.306 local terms energy: -102.584547 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.857 (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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -372.902117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.902117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.798219 (E_RNA) where: Base-Base interactions energy: -257.659 where: short stacking energy: -103.292 Base-Backbone interact. energy: -1.140 local terms energy: -116.998530 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -536.770405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411679 (E_RNA) where: Base-Base interactions energy: -379.354 where: short stacking energy: -149.675 Base-Backbone interact. energy: -1.289 local terms energy: -160.769552 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 4.641 (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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -522.286579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.286579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.727451 (E_RNA) where: Base-Base interactions energy: -372.956 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.689 local terms energy: -152.083393 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -44.857 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -494.401424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.401424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.204096 (E_RNA) where: Base-Base interactions energy: -359.653 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.165 local terms energy: -138.385725 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -496.997940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.997940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.657770 (E_RNA) where: Base-Base interactions energy: -357.684 where: short stacking energy: -149.471 Base-Backbone interact. energy: 0.723 local terms energy: -145.696534 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -44.211 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: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -493.897150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.897150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.220926 (E_RNA) where: Base-Base interactions energy: -346.232 where: short stacking energy: -138.494 Base-Backbone interact. energy: -0.792 local terms energy: -151.196656 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -464.191328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.191328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.097256 (E_RNA) where: Base-Base interactions energy: -319.675 where: short stacking energy: -135.432 Base-Backbone interact. energy: -0.126 local terms energy: -147.296047 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 2.906 (S_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: 411 Temperature: 1.200000 Total energy: -468.382989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.382989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349566 (E_RNA) where: Base-Base interactions energy: -331.168 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.686 local terms energy: -137.495833 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -397.759399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.759399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.574705 (E_RNA) where: Base-Base interactions energy: -272.754 where: short stacking energy: -112.424 Base-Backbone interact. energy: 1.127 local terms energy: -128.947822 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 2.815 (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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -410.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.117332 (E_RNA) where: Base-Base interactions energy: -280.161 where: short stacking energy: -130.022 Base-Backbone interact. energy: -0.627 local terms energy: -132.330172 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -412.690527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.690527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.959060 (E_RNA) where: Base-Base interactions energy: -294.280 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.260 local terms energy: -126.419318 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 8.269 (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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -554.171500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075231 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.489 local terms energy: -161.381279 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 3.904 (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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -529.673369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.673369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.149152 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.254 local terms energy: -159.978172 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 5.476 (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: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -506.546122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.546122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.552715 (E_RNA) where: Base-Base interactions energy: -351.193 where: short stacking energy: -161.810 Base-Backbone interact. energy: -1.000 local terms energy: -159.359970 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: 5.007 (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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -463.294863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.294863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.381920 (E_RNA) where: Base-Base interactions energy: -328.030 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.958 local terms energy: -141.394263 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -468.649260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.649260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.986855 (E_RNA) where: Base-Base interactions energy: -335.362 where: short stacking energy: -147.313 Base-Backbone interact. energy: 0.696 local terms energy: -139.321226 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -418.516457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.516457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.006461 (E_RNA) where: Base-Base interactions energy: -295.083 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.263 local terms energy: -129.660626 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 6.490 (S_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: 412 Temperature: 1.200000 Total energy: -427.087770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.087770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.572152 (E_RNA) where: Base-Base interactions energy: -307.336 where: short stacking energy: -126.641 Base-Backbone interact. energy: -0.320 local terms energy: -121.915995 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -431.873130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.873130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.070800 (E_RNA) where: Base-Base interactions energy: -309.095 where: short stacking energy: -121.435 Base-Backbone interact. energy: -1.390 local terms energy: -122.585350 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -397.460015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.460015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.894849 (E_RNA) where: Base-Base interactions energy: -278.665 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.125 local terms energy: -120.104167 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -364.741183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.741183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.132912 (E_RNA) where: Base-Base interactions energy: -257.933 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.481 local terms energy: -107.719411 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 1.392 (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: 413 Temperature: 0.900000 Total energy: -541.196962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.196962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031392 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.408 local terms energy: -151.754742 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -45.571 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -513.968309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.968309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315388 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.349 local terms energy: -149.478271 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 8.347 (S_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: 413 Temperature: 1.000000 Total energy: -522.711382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.711382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.778878 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.096 local terms energy: -159.111763 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.376 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: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -502.504067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.504067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.790108 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -145.539 Base-Backbone interact. energy: -1.006 local terms energy: -152.339038 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -38.664 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -463.276446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.276446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.483592 (E_RNA) where: Base-Base interactions energy: -327.397 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.014 local terms energy: -142.072952 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -43.149 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -448.380433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.380433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.872173 (E_RNA) where: Base-Base interactions energy: -307.604 where: short stacking energy: -131.046 Base-Backbone interact. energy: -0.285 local terms energy: -146.982956 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -38.972 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -430.409156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.409156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.301488 (E_RNA) where: Base-Base interactions energy: -319.106 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.193 local terms energy: -120.001789 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 8.892 (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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -406.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.392508 (E_RNA) where: Base-Base interactions energy: -283.558 where: short stacking energy: -128.927 Base-Backbone interact. energy: -0.336 local terms energy: -124.498622 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -403.847332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.847332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.885590 (E_RNA) where: Base-Base interactions energy: -295.366 where: short stacking energy: -128.928 Base-Backbone interact. energy: 2.030 local terms energy: -112.549330 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -371.191672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.191672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.308336 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -107.519 Base-Backbone interact. energy: -0.288 local terms energy: -114.405285 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -531.616981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.616981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475616 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.042 local terms energy: -161.468455 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -50.118 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -535.381001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.381001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.545754 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.242 local terms energy: -156.775730 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.238 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -517.947722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.417378 (E_RNA) where: Base-Base interactions energy: -365.095 where: short stacking energy: -158.625 Base-Backbone interact. energy: 0.422 local terms energy: -156.744088 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 3.470 (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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -507.554029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.554029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.411054 (E_RNA) where: Base-Base interactions energy: -341.886 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.046 local terms energy: -171.479042 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -52.277 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: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -482.169196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.169196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.998071 (E_RNA) where: Base-Base interactions energy: -332.320 where: short stacking energy: -148.961 Base-Backbone interact. energy: -0.023 local terms energy: -156.655229 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -42.848 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -465.857936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.857936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.902931 (E_RNA) where: Base-Base interactions energy: -328.289 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.066 local terms energy: -142.548059 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -43.082 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -436.258798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.258798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.902972 (E_RNA) where: Base-Base interactions energy: -289.084 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.558 local terms energy: -148.260649 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -465.030414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.030414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.314177 (E_RNA) where: Base-Base interactions energy: -339.351 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.993 local terms energy: -131.970587 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -36.010 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -381.833273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.833273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.494033 (E_RNA) where: Base-Base interactions energy: -263.265 where: short stacking energy: -111.618 Base-Backbone interact. energy: -1.735 local terms energy: -118.493684 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -31.290 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -377.469476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.469476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.304127 (E_RNA) where: Base-Base interactions energy: -272.336 where: short stacking energy: -112.703 Base-Backbone interact. energy: 0.695 local terms energy: -110.663875 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 4.835 (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: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -533.604056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.604056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948245 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -162.041 Base-Backbone interact. energy: -3.872 local terms energy: -162.896322 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 6.344 (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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -535.955568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.955568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021792 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.254 local terms energy: -156.121301 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -44.043 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -516.122362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.122362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.825212 (E_RNA) where: Base-Base interactions energy: -369.920 where: short stacking energy: -152.060 Base-Backbone interact. energy: 0.223 local terms energy: -151.128001 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -42.298 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -498.141366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.141366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.793067 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -139.837 Base-Backbone interact. energy: -0.056 local terms energy: -143.904137 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -36.625 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: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -467.699766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.698212 (E_RNA) where: Base-Base interactions energy: -326.593 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.224 local terms energy: -145.880710 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 4.998 (S_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: -461.048203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.048203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.582356 (E_RNA) where: Base-Base interactions energy: -330.685 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.337 local terms energy: -135.559862 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -36.281 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -443.968227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.968227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.961144 (E_RNA) where: Base-Base interactions energy: -312.990 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.058 local terms energy: -135.913276 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -33.487 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: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -388.497605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.497605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.792165 (E_RNA) where: Base-Base interactions energy: -274.014 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.710 local terms energy: -116.068177 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 2.295 (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: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -423.447230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.447230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.043714 (E_RNA) where: Base-Base interactions energy: -306.196 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.575 local terms energy: -124.272617 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 7.596 (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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -407.745263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.745263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.096584 (E_RNA) where: Base-Base interactions energy: -289.864 where: short stacking energy: -105.275 Base-Backbone interact. energy: -0.730 local terms energy: -125.502928 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -539.260671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.260671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617482 (E_RNA) where: Base-Base interactions energy: -380.710 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.301 local terms energy: -162.606531 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 4.357 (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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -527.233226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.233226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.303686 (E_RNA) where: Base-Base interactions energy: -375.904 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.004 local terms energy: -159.395591 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 8.070 (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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -527.437433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.437433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.065952 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.541 local terms energy: -162.974937 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -43.619 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: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -481.600798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.600798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.187550 (E_RNA) where: Base-Base interactions energy: -332.795 where: short stacking energy: -143.378 Base-Backbone interact. energy: 1.015 local terms energy: -155.406689 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -38.194 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -475.919626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.919626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.184975 (E_RNA) where: Base-Base interactions energy: -325.036 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.206 local terms energy: -154.942367 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -44.114 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -452.453358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.453358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.141780 (E_RNA) where: Base-Base interactions energy: -333.655 where: short stacking energy: -133.778 Base-Backbone interact. energy: -0.283 local terms energy: -126.204468 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -440.734035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.734035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.185855 (E_RNA) where: Base-Base interactions energy: -319.396 where: short stacking energy: -129.266 Base-Backbone interact. energy: -0.618 local terms energy: -124.172335 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 3.452 (S_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: 416 Temperature: 1.250000 Total energy: -374.501159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.501159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.717092 (E_RNA) where: Base-Base interactions energy: -263.964 where: short stacking energy: -101.591 Base-Backbone interact. energy: 0.687 local terms energy: -115.440111 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -422.461578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.461578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.912702 (E_RNA) where: Base-Base interactions energy: -298.050 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.183 local terms energy: -129.679957 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -29.876 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -409.963738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.963738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.132364 (E_RNA) where: Base-Base interactions energy: -288.736 where: short stacking energy: -116.591 Base-Backbone interact. energy: -0.444 local terms energy: -126.952634 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.831 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -533.875689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.875689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.898654 (E_RNA) where: Base-Base interactions energy: -367.200 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.129 local terms energy: -172.569841 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -47.913 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -533.135350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.135350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.918831 (E_RNA) where: Base-Base interactions energy: -379.980 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.562 local terms energy: -156.376953 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -512.538835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.538835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.686004 (E_RNA) where: Base-Base interactions energy: -355.841 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.318 local terms energy: -162.527036 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -488.203135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.203135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.565554 (E_RNA) where: Base-Base interactions energy: -338.577 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.611 local terms energy: -155.377497 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -46.289 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -481.856667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.856667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.066819 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.043 local terms energy: -155.694944 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 4.210 (S_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: 417 Temperature: 1.150000 Total energy: -443.363818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.363818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.522161 (E_RNA) where: Base-Base interactions energy: -313.018 where: short stacking energy: -120.271 Base-Backbone interact. energy: -1.309 local terms energy: -130.195064 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -36.946 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -433.807114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.807114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.788704 (E_RNA) where: Base-Base interactions energy: -299.074 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.307 local terms energy: -140.407455 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 5.982 (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: 417 Temperature: 1.250000 Total energy: -430.051247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.051247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.614501 (E_RNA) where: Base-Base interactions energy: -306.022 where: short stacking energy: -122.355 Base-Backbone interact. energy: -0.087 local terms energy: -131.505501 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -38.135 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -372.688306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.688306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.752016 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -101.699 Base-Backbone interact. energy: -1.404 local terms energy: -126.154538 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -413.252750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.252750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.209148 (E_RNA) where: Base-Base interactions energy: -279.227 where: short stacking energy: -125.138 Base-Backbone interact. energy: 1.442 local terms energy: -137.424151 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 1.956 (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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -541.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439743 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.632 local terms energy: -166.326741 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.724 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: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -533.441918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.441918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.422898 (E_RNA) where: Base-Base interactions energy: -380.310 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.126 local terms energy: -159.986760 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.663 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -506.740871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.740871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220384 (E_RNA) where: Base-Base interactions energy: -351.575 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.213 local terms energy: -163.431669 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -43.646 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: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -487.654606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.654606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.800225 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.344 local terms energy: -137.244847 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -43.442 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -487.665550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.813140 (E_RNA) where: Base-Base interactions energy: -344.866 where: short stacking energy: -144.230 Base-Backbone interact. energy: 3.142 local terms energy: -151.088714 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -43.026 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -466.131434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.131434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.536570 (E_RNA) where: Base-Base interactions energy: -344.400 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.916 local terms energy: -125.219971 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -445.107716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.107716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.006693 (E_RNA) where: Base-Base interactions energy: -311.320 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.383 local terms energy: -141.303570 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 7.899 (S_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: 418 Temperature: 1.250000 Total energy: -442.165659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.165659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.273960 (E_RNA) where: Base-Base interactions energy: -296.773 where: short stacking energy: -125.920 Base-Backbone interact. energy: -0.271 local terms energy: -153.230829 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -37.230 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -419.803208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.803208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.581264 (E_RNA) where: Base-Base interactions energy: -296.222 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.039 local terms energy: -128.320323 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -30.112 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -375.988246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.988246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.684810 (E_RNA) where: Base-Base interactions energy: -266.212 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.845 local terms energy: -111.627864 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -19.221 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -540.114553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.114553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734015 (E_RNA) where: Base-Base interactions energy: -381.345 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.071 local terms energy: -164.318167 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 5.619 (S_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: 419 Temperature: 0.950000 Total energy: -520.328135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.328135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.612185 (E_RNA) where: Base-Base interactions energy: -376.920 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.035 local terms energy: -151.656919 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -528.384155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.384155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.933637 (E_RNA) where: Base-Base interactions energy: -386.233 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.228 local terms energy: -147.472841 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -47.021 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -483.763153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.763153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.960404 (E_RNA) where: Base-Base interactions energy: -338.008 where: short stacking energy: -146.292 Base-Backbone interact. energy: -1.178 local terms energy: -149.774424 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 5.197 (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: 419 Temperature: 1.100000 Total energy: -486.766537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.766537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033239 (E_RNA) where: Base-Base interactions energy: -357.673 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.167 local terms energy: -132.192745 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -453.627683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.627683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.407241 (E_RNA) where: Base-Base interactions energy: -313.950 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.670 local terms energy: -147.787005 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -437.266736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.266736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.468903 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -111.387 Base-Backbone interact. energy: 3.695 local terms energy: -141.421105 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -30.166 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -426.156597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.156597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.845809 (E_RNA) where: Base-Base interactions energy: -312.081 where: short stacking energy: -122.481 Base-Backbone interact. energy: 0.525 local terms energy: -120.289110 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 5.689 (S_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: 419 Temperature: 1.300000 Total energy: -432.412120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.412120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.003743 (E_RNA) where: Base-Base interactions energy: -307.772 where: short stacking energy: -127.721 Base-Backbone interact. energy: -0.764 local terms energy: -129.466948 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -38.184 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -372.080538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.080538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849785 (E_RNA) where: Base-Base interactions energy: -260.370 where: short stacking energy: -125.178 Base-Backbone interact. energy: -1.014 local terms energy: -113.466424 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -26.535 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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -537.332405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.986397 (E_RNA) where: Base-Base interactions energy: -384.814 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.694 local terms energy: -160.478621 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 8.654 (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: 420 Temperature: 0.950000 Total energy: -525.726461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.726461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.502291 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.718 local terms energy: -154.786675 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -519.349626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.349626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242470 (E_RNA) where: Base-Base interactions energy: -371.473 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.353 local terms energy: -153.416233 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 5.893 (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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -496.791293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.791293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615197 (E_RNA) where: Base-Base interactions energy: -340.787 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.021 local terms energy: -162.806978 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -49.683 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -489.219146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.119832 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -147.910 Base-Backbone interact. energy: 0.097 local terms energy: -140.831133 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -43.429 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: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -450.213451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.213451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.621206 (E_RNA) where: Base-Base interactions energy: -313.673 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.543 local terms energy: -140.405036 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -449.320931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.320931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.366470 (E_RNA) where: Base-Base interactions energy: -317.153 where: short stacking energy: -121.864 Base-Backbone interact. energy: -1.908 local terms energy: -134.305241 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -36.309 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -445.156488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.156488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.707719 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -137.150 Base-Backbone interact. energy: -0.309 local terms energy: -126.388611 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -39.500 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -359.364449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.364449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.572320 (E_RNA) where: Base-Base interactions energy: -249.465 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.234 local terms energy: -114.873083 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -21.371 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -396.100611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.100611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.403164 (E_RNA) where: Base-Base interactions energy: -282.109 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.657 local terms energy: -118.637361 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -536.272945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.272945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.133343 (E_RNA) where: Base-Base interactions energy: -382.310 where: short stacking energy: -155.700 Base-Backbone interact. energy: -1.431 local terms energy: -159.392102 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -47.687 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -523.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.693019 (E_RNA) where: Base-Base interactions energy: -374.089 where: short stacking energy: -152.260 Base-Backbone interact. energy: 0.167 local terms energy: -156.771095 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -40.012 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -512.217337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.217337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.119883 (E_RNA) where: Base-Base interactions energy: -370.143 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.026 local terms energy: -146.950530 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -39.225 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: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -486.931489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.931489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.669527 (E_RNA) where: Base-Base interactions energy: -345.572 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.030 local terms energy: -149.067440 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. 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: -462.172503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.172503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.429611 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.030 local terms energy: -149.294537 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -445.134668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.134668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.973151 (E_RNA) where: Base-Base interactions energy: -324.576 where: short stacking energy: -120.884 Base-Backbone interact. energy: -1.240 local terms energy: -124.157920 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -33.751 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: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -448.042873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.042873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.625874 (E_RNA) where: Base-Base interactions energy: -323.590 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.043 local terms energy: -127.992243 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -38.590 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -454.372618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.372618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.068221 (E_RNA) where: Base-Base interactions energy: -329.316 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.777 local terms energy: -130.974953 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.047 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -357.609009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.609009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.226466 (E_RNA) where: Base-Base interactions energy: -252.613 where: short stacking energy: -101.041 Base-Backbone interact. energy: 2.400 local terms energy: -111.012701 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -392.549842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.549842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.824100 (E_RNA) where: Base-Base interactions energy: -270.606 where: short stacking energy: -109.936 Base-Backbone interact. energy: -0.227 local terms energy: -123.991037 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -535.008658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.460257 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.640 local terms energy: -163.240871 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -43.330 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: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -534.735947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.735947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.306991 (E_RNA) where: Base-Base interactions energy: -382.400 where: short stacking energy: -156.097 Base-Backbone interact. energy: 2.752 local terms energy: -161.658998 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 6.571 (S_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: 422 Temperature: 1.000000 Total energy: -484.917066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.917066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503257 (E_RNA) where: Base-Base interactions energy: -338.813 where: short stacking energy: -137.710 Base-Backbone interact. energy: 0.324 local terms energy: -151.014183 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -39.916 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: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -501.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624621 (E_RNA) where: Base-Base interactions energy: -360.162 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.903 local terms energy: -146.559874 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -40.777 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -461.167205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.167205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.347520 (E_RNA) where: Base-Base interactions energy: -327.164 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.256 local terms energy: -140.927688 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -36.608 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: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -464.482322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.482322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.577624 (E_RNA) where: Base-Base interactions energy: -316.269 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.147 local terms energy: -153.161794 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -40.680 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -453.642428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.642428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.194222 (E_RNA) where: Base-Base interactions energy: -317.303 where: short stacking energy: -135.992 Base-Backbone interact. energy: -3.878 local terms energy: -138.013243 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -44.500 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: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -452.814893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.814893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.995943 (E_RNA) where: Base-Base interactions energy: -327.422 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.145 local terms energy: -132.428722 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 7.181 (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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -419.796352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.796352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.781841 (E_RNA) where: Base-Base interactions energy: -301.190 where: short stacking energy: -134.014 Base-Backbone interact. energy: -0.161 local terms energy: -121.431540 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -355.589556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.003719 (E_RNA) where: Base-Base interactions energy: -254.494 where: short stacking energy: -116.016 Base-Backbone interact. energy: 4.572 local terms energy: -115.081675 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 9.414 (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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -532.067707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.067707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.542022 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.137 local terms energy: -152.709734 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -43.160 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: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -533.044296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.044296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.786435 (E_RNA) where: Base-Base interactions energy: -374.904 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.206 local terms energy: -165.676930 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -494.130814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.130814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411894 (E_RNA) where: Base-Base interactions energy: -346.922 where: short stacking energy: -137.259 Base-Backbone interact. energy: -1.685 local terms energy: -150.805314 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -44.374 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -493.152462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.152462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.156171 (E_RNA) where: Base-Base interactions energy: -357.035 where: short stacking energy: -153.434 Base-Backbone interact. energy: -1.037 local terms energy: -141.083926 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -46.379 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: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -479.367278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.367278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.621252 (E_RNA) where: Base-Base interactions energy: -342.104 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.970 local terms energy: -139.547387 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -484.464975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.464975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839173 (E_RNA) where: Base-Base interactions energy: -327.487 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.291 local terms energy: -162.061301 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -46.290 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -464.853855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.853855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.715407 (E_RNA) where: Base-Base interactions energy: -320.398 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.580 local terms energy: -149.738172 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -47.242 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: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -455.297980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.297980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.755950 (E_RNA) where: Base-Base interactions energy: -315.448 where: short stacking energy: -134.757 Base-Backbone interact. energy: -1.542 local terms energy: -142.765828 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -44.822 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -384.860448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.860448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.222864 (E_RNA) where: Base-Base interactions energy: -257.142 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.316 local terms energy: -129.764478 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -30.842 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -349.522688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.522688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.780541 (E_RNA) where: Base-Base interactions energy: -235.334 where: short stacking energy: -85.169 Base-Backbone interact. energy: 0.186 local terms energy: -117.632371 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -538.768938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.768938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602970 (E_RNA) where: Base-Base interactions energy: -373.300 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.110 local terms energy: -170.193027 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.478 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -539.198252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.198252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.105464 (E_RNA) where: Base-Base interactions energy: -385.496 where: short stacking energy: -151.650 Base-Backbone interact. energy: -1.352 local terms energy: -156.256908 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 3.907 (S_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: 424 Temperature: 1.000000 Total energy: -514.689794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.689794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.977033 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.983 local terms energy: -159.255041 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 6.287 (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: 424 Temperature: 1.050000 Total energy: -480.621645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.621645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.701559 (E_RNA) where: Base-Base interactions energy: -346.692 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.163 local terms energy: -137.846657 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -483.749065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.749065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.589164 (E_RNA) where: Base-Base interactions energy: -350.961 where: short stacking energy: -145.672 Base-Backbone interact. energy: -0.010 local terms energy: -139.618170 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -44.992 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: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -463.077723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.077723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.880138 (E_RNA) where: Base-Base interactions energy: -323.115 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.293 local terms energy: -146.472053 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -41.042 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: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -445.294525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.294525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.466272 (E_RNA) where: Base-Base interactions energy: -309.639 where: short stacking energy: -129.039 Base-Backbone interact. energy: -0.335 local terms energy: -141.492702 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -433.574107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.574107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.639421 (E_RNA) where: Base-Base interactions energy: -303.120 where: short stacking energy: -124.851 Base-Backbone interact. energy: 1.744 local terms energy: -139.263414 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 7.065 (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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -416.593887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.593887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.946675 (E_RNA) where: Base-Base interactions energy: -306.735 where: short stacking energy: -131.724 Base-Backbone interact. energy: -0.168 local terms energy: -119.043628 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 9.353 (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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -334.059700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.059700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.193895 (E_RNA) where: Base-Base interactions energy: -221.778 where: short stacking energy: -85.351 Base-Backbone interact. energy: -1.280 local terms energy: -118.135706 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -537.320948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.320948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.474349 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.428 local terms energy: -163.129806 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.379 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -530.820248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.820248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447829 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.109 local terms energy: -149.043818 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -532.522372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.522372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654603 (E_RNA) where: Base-Base interactions energy: -385.441 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.161 local terms energy: -151.052202 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -41.461 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -508.118238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.118238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.731577 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -151.161 Base-Backbone interact. energy: 0.032 local terms energy: -145.999010 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 4.613 (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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -487.246132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.246132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.509154 (E_RNA) where: Base-Base interactions energy: -346.777 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.555 local terms energy: -148.176925 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -483.789540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.789540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.886306 (E_RNA) where: Base-Base interactions energy: -335.149 where: short stacking energy: -149.795 Base-Backbone interact. energy: 1.235 local terms energy: -155.972652 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -49.883 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -436.450230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.450230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.370928 (E_RNA) where: Base-Base interactions energy: -298.044 where: short stacking energy: -122.459 Base-Backbone interact. energy: -0.021 local terms energy: -145.306004 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -34.689 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -413.232018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.232018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.072903 (E_RNA) where: Base-Base interactions energy: -286.465 where: short stacking energy: -136.145 Base-Backbone interact. energy: 0.039 local terms energy: -129.647635 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -39.417 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -423.175047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.175047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.627929 (E_RNA) where: Base-Base interactions energy: -301.403 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.103 local terms energy: -126.122364 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 4.453 (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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -350.130434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.130434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.269224 (E_RNA) where: Base-Base interactions energy: -243.849 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.733 local terms energy: -107.687614 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -24.215 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -542.152293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.152293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.636266 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.363 local terms energy: -162.974465 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 6.484 (S_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: -535.379865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.379865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.454376 (E_RNA) where: Base-Base interactions energy: -380.710 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.950 local terms energy: -158.794851 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.616 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -525.479372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.746924 (E_RNA) where: Base-Base interactions energy: -376.209 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.389 local terms energy: -156.149533 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -43.136 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: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -509.755840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.755840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.943437 (E_RNA) where: Base-Base interactions energy: -360.361 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.155 local terms energy: -152.427507 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -42.804 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: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -475.373613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.373613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.979299 (E_RNA) where: Base-Base interactions energy: -338.092 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.012 local terms energy: -140.876054 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 3.606 (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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -464.949714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.949714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.043664 (E_RNA) where: Base-Base interactions energy: -323.636 where: short stacking energy: -126.751 Base-Backbone interact. energy: -0.013 local terms energy: -149.394495 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -428.148271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.148271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.914383 (E_RNA) where: Base-Base interactions energy: -291.016 where: short stacking energy: -120.026 Base-Backbone interact. energy: -1.985 local terms energy: -136.913288 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -420.386282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.386282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.817905 (E_RNA) where: Base-Base interactions energy: -302.296 where: short stacking energy: -128.794 Base-Backbone interact. energy: 1.188 local terms energy: -125.710251 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -39.346 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -441.758381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.758381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.405640 (E_RNA) where: Base-Base interactions energy: -310.783 where: short stacking energy: -128.594 Base-Backbone interact. energy: -1.945 local terms energy: -134.677610 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -330.231498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.231498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.725000 (E_RNA) where: Base-Base interactions energy: -220.680 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.978 local terms energy: -111.067525 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -17.243 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -537.968938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.968938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829955 (E_RNA) where: Base-Base interactions energy: -385.909 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.096 local terms energy: -157.825399 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -48.397 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -531.940150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.940150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.896032 (E_RNA) where: Base-Base interactions energy: -379.957 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.187 local terms energy: -160.752224 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 8.956 (S_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: 427 Temperature: 1.000000 Total energy: -529.284820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.284820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.669901 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.087 local terms energy: -160.107360 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -45.337 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -496.858894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.858894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816695 (E_RNA) where: Base-Base interactions energy: -347.520 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.051 local terms energy: -155.245795 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -39.682 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: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -477.432913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.432913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.726416 (E_RNA) where: Base-Base interactions energy: -337.517 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.723 local terms energy: -145.485960 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -44.653 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -427.065572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.065572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.477214 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -125.041 Base-Backbone interact. energy: -0.704 local terms energy: -126.788012 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -26.717 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -442.442889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.442889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.472328 (E_RNA) where: Base-Base interactions energy: -313.018 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.092 local terms energy: -136.362483 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -35.682 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -395.224448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.224448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.203401 (E_RNA) where: Base-Base interactions energy: -272.721 where: short stacking energy: -119.906 Base-Backbone interact. energy: -1.109 local terms energy: -123.373675 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -408.807454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.807454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.726002 (E_RNA) where: Base-Base interactions energy: -282.163 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.679 local terms energy: -134.883821 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -343.525278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.525278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.637501 (E_RNA) where: Base-Base interactions energy: -244.406 where: short stacking energy: -106.830 Base-Backbone interact. energy: 0.067 local terms energy: -106.298556 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -543.418925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.418925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834933 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -150.695 Base-Backbone interact. energy: -1.241 local terms energy: -164.257168 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 5.416 (S_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: -521.531936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.531936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889926 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.173 local terms energy: -159.030300 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 7.358 (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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -513.987799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.987799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.634073 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.142 local terms energy: -160.213616 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -47.782 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: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -488.238389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.397870 (E_RNA) where: Base-Base interactions energy: -354.956 where: short stacking energy: -145.147 Base-Backbone interact. energy: 0.679 local terms energy: -140.120647 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -43.355 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -462.489986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.489986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.171200 (E_RNA) where: Base-Base interactions energy: -305.152 where: short stacking energy: -131.912 Base-Backbone interact. energy: 0.330 local terms energy: -160.348920 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 2.681 (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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -461.037225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.037225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.812938 (E_RNA) where: Base-Base interactions energy: -322.729 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.458 local terms energy: -146.625531 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -451.075781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.075781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.202784 (E_RNA) where: Base-Base interactions energy: -324.853 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.143 local terms energy: -132.207302 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -396.286152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.286152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.376112 (E_RNA) where: Base-Base interactions energy: -285.706 where: short stacking energy: -121.193 Base-Backbone interact. energy: -0.305 local terms energy: -113.365452 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -398.622363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.622363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.357809 (E_RNA) where: Base-Base interactions energy: -285.931 where: short stacking energy: -106.303 Base-Backbone interact. energy: -0.917 local terms energy: -113.509998 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -24.159 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -337.996766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.996766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.968598 (E_RNA) where: Base-Base interactions energy: -232.414 where: short stacking energy: -92.985 Base-Backbone interact. energy: 0.464 local terms energy: -110.018934 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -17.663 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -536.524437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.524437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.758493 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.477 local terms energy: -157.099491 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 5.234 (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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -532.238139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.238139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.439382 (E_RNA) where: Base-Base interactions energy: -368.652 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.153 local terms energy: -170.634265 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -511.302377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.302377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.306702 (E_RNA) where: Base-Base interactions energy: -363.915 where: short stacking energy: -144.098 Base-Backbone interact. energy: -0.321 local terms energy: -154.070697 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -483.581587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.581587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.143109 (E_RNA) where: Base-Base interactions energy: -341.219 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.490 local terms energy: -147.433968 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 5.562 (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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -461.399733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.399733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.159084 (E_RNA) where: Base-Base interactions energy: -319.415 where: short stacking energy: -140.841 Base-Backbone interact. energy: 1.001 local terms energy: -144.745354 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -39.080 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -467.492010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.295811 (E_RNA) where: Base-Base interactions energy: -324.958 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.039 local terms energy: -149.299335 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -453.487486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.487486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.168820 (E_RNA) where: Base-Base interactions energy: -315.590 where: short stacking energy: -124.813 Base-Backbone interact. energy: -1.035 local terms energy: -141.543713 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 4.681 (S_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: 429 Temperature: 1.250000 Total energy: -431.638204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.638204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.399313 (E_RNA) where: Base-Base interactions energy: -306.780 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.142 local terms energy: -126.477734 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. 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: -393.309900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.309900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.949464 (E_RNA) where: Base-Base interactions energy: -274.099 where: short stacking energy: -110.192 Base-Backbone interact. energy: -1.343 local terms energy: -119.507580 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -336.545414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.545414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.719245 (E_RNA) where: Base-Base interactions energy: -231.137 where: short stacking energy: -94.989 Base-Backbone interact. energy: 0.951 local terms energy: -110.533191 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -25.918 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: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -531.976545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.976545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424780 (E_RNA) where: Base-Base interactions energy: -377.481 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.332 local terms energy: -162.611482 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 8.448 (S_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: 430 Temperature: 0.950000 Total energy: -531.228283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.228283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.823768 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.234 local terms energy: -156.018798 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.975 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: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -509.759062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.562809 (E_RNA) where: Base-Base interactions energy: -356.508 where: short stacking energy: -152.865 Base-Backbone interact. energy: -1.274 local terms energy: -156.780237 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 4.804 (S_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: 430 Temperature: 1.050000 Total energy: -500.693062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.693062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.092991 (E_RNA) where: Base-Base interactions energy: -344.357 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.026 local terms energy: -163.709981 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -460.205142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.205142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097188 (E_RNA) where: Base-Base interactions energy: -316.705 where: short stacking energy: -129.422 Base-Backbone interact. energy: -0.046 local terms energy: -145.347034 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -42.597 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: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -467.611985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.611985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.114143 (E_RNA) where: Base-Base interactions energy: -318.522 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.027 local terms energy: -153.565638 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -42.494 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: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -447.509182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.509182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.162043 (E_RNA) where: Base-Base interactions energy: -313.998 where: short stacking energy: -133.359 Base-Backbone interact. energy: -0.369 local terms energy: -139.795009 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -30.003 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -437.700339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.700339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.632838 (E_RNA) where: Base-Base interactions energy: -308.583 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.115 local terms energy: -136.934967 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -404.220268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.220268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.778995 (E_RNA) where: Base-Base interactions energy: -278.256 where: short stacking energy: -112.876 Base-Backbone interact. energy: -0.136 local terms energy: -129.387312 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -29.471 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -340.337984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.337984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.838850 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.154 local terms energy: -87.995230 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 2.501 (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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -517.783954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.783954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.076755 (E_RNA) where: Base-Base interactions energy: -357.518 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.511 local terms energy: -168.047126 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 8.293 (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: 431 Temperature: 0.950000 Total energy: -527.578460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.578460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.023370 (E_RNA) where: Base-Base interactions energy: -360.287 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.587 local terms energy: -171.149651 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.944 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -518.181974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.181974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.243341 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.141 local terms energy: -152.664081 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -505.147293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.147293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.388534 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.726 local terms energy: -156.810424 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -460.679354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.679354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.664768 (E_RNA) where: Base-Base interactions energy: -323.426 where: short stacking energy: -129.363 Base-Backbone interact. energy: -1.133 local terms energy: -138.105745 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -38.353 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: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -469.201440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.201440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.943833 (E_RNA) where: Base-Base interactions energy: -327.504 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.645 local terms energy: -145.794528 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -40.307 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: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -469.513345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.513345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.762311 (E_RNA) where: Base-Base interactions energy: -348.646 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.445 local terms energy: -126.671462 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -420.311369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.311369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.573367 (E_RNA) where: Base-Base interactions energy: -296.043 where: short stacking energy: -121.727 Base-Backbone interact. energy: -0.880 local terms energy: -132.650344 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -401.455419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.455419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.711886 (E_RNA) where: Base-Base interactions energy: -278.096 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.637 local terms energy: -124.978507 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -29.814 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: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -356.147139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.147139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.447305 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -108.205 Base-Backbone interact. energy: 0.695 local terms energy: -109.524609 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 3.300 (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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -530.229124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.229124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.626521 (E_RNA) where: Base-Base interactions energy: -372.460 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.628 local terms energy: -164.538784 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -47.287 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -533.137994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.137994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701112 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.830 local terms energy: -158.123018 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -45.180 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -517.553690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.035571 (E_RNA) where: Base-Base interactions energy: -364.828 where: short stacking energy: -165.743 Base-Backbone interact. energy: -1.791 local terms energy: -157.416362 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -520.166337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.166337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267378 (E_RNA) where: Base-Base interactions energy: -359.305 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.214 local terms energy: -166.748687 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -45.115 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -476.506128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.506128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.142830 (E_RNA) where: Base-Base interactions energy: -344.410 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.741 local terms energy: -134.992065 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 3.637 (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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -470.540914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.540914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.829151 (E_RNA) where: Base-Base interactions energy: -332.421 where: short stacking energy: -136.401 Base-Backbone interact. energy: -1.302 local terms energy: -143.106445 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -436.281992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.281992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.760071 (E_RNA) where: Base-Base interactions energy: -304.243 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.497 local terms energy: -137.020037 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -33.440 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: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -452.726699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.726699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.679805 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -130.505 Base-Backbone interact. energy: -0.155 local terms energy: -135.607617 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -39.666 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -428.740401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.740401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.296926 (E_RNA) where: Base-Base interactions energy: -310.228 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.295 local terms energy: -121.773911 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 3.557 (S_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: 432 Temperature: 1.350000 Total energy: -392.626908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.626908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.848848 (E_RNA) where: Base-Base interactions energy: -284.387 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.239 local terms energy: -116.223445 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -35.791 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -527.396996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.396996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.294305 (E_RNA) where: Base-Base interactions energy: -366.759 where: short stacking energy: -168.289 Base-Backbone interact. energy: 0.674 local terms energy: -167.209758 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -50.246 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -508.681845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.288136 (E_RNA) where: Base-Base interactions energy: -353.908 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.402 local terms energy: -158.978567 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -44.506 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: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -518.540613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.540613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.604168 (E_RNA) where: Base-Base interactions energy: -359.060 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.497 local terms energy: -162.047086 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -508.532064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.532064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.331654 (E_RNA) where: Base-Base interactions energy: -361.559 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.013 local terms energy: -150.759973 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -43.959 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -500.930344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.930344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.989455 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.248 local terms energy: -150.119403 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -42.550 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: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -473.588177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.588177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.074337 (E_RNA) where: Base-Base interactions energy: -333.880 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.323 local terms energy: -146.872009 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 7.486 (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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -451.943569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.943569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.318683 (E_RNA) where: Base-Base interactions energy: -327.036 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.316 local terms energy: -129.967093 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 5.375 (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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -429.811428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.811428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.837573 (E_RNA) where: Base-Base interactions energy: -305.660 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.067 local terms energy: -128.110228 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -412.048052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.048052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.143311 (E_RNA) where: Base-Base interactions energy: -289.219 where: short stacking energy: -115.775 Base-Backbone interact. energy: -1.821 local terms energy: -127.102869 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -33.602 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: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -397.113107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.113107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.995087 (E_RNA) where: Base-Base interactions energy: -277.094 where: short stacking energy: -128.830 Base-Backbone interact. energy: -0.461 local terms energy: -123.440026 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -30.856 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: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -528.306264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.306264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124407 (E_RNA) where: Base-Base interactions energy: -372.668 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.598 local terms energy: -160.857990 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -497.296851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.296851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.615545 (E_RNA) where: Base-Base interactions energy: -351.326 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.995 local terms energy: -150.293953 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -44.775 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: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -520.419612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.419612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.819846 (E_RNA) where: Base-Base interactions energy: -371.674 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.677 local terms energy: -153.469063 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -44.451 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: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -506.073393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.073393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.944006 (E_RNA) where: Base-Base interactions energy: -357.729 where: short stacking energy: -140.836 Base-Backbone interact. energy: 0.694 local terms energy: -154.908930 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -35.795 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: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -496.437899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.437899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664379 (E_RNA) where: Base-Base interactions energy: -357.416 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.526 local terms energy: -146.722224 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -44.579 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -475.650197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.650197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.709858 (E_RNA) where: Base-Base interactions energy: -330.708 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.189 local terms energy: -146.812936 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -428.384493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.871905 (E_RNA) where: Base-Base interactions energy: -298.085 where: short stacking energy: -128.025 Base-Backbone interact. energy: -0.199 local terms energy: -138.587208 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -441.460822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.460822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.301495 (E_RNA) where: Base-Base interactions energy: -310.565 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.763 local terms energy: -135.973714 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -40.221 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -416.046400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.046400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.237122 (E_RNA) where: Base-Base interactions energy: -286.236 where: short stacking energy: -128.682 Base-Backbone interact. energy: -0.774 local terms energy: -131.226777 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -412.737733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.737733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.688453 (E_RNA) where: Base-Base interactions energy: -289.385 where: short stacking energy: -113.083 Base-Backbone interact. energy: -0.070 local terms energy: -127.233395 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -537.596959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.596959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.479058 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.003 local terms energy: -170.767344 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.262 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -517.387423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.387423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.137193 (E_RNA) where: Base-Base interactions energy: -365.639 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.061 local terms energy: -157.437598 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -505.945501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.945501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456083 (E_RNA) where: Base-Base interactions energy: -355.889 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.296 local terms energy: -157.271150 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -48.594 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -520.379451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.379451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.774882 (E_RNA) where: Base-Base interactions energy: -370.139 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.105 local terms energy: -154.531284 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 4.395 (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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -472.209894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.209894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.069848 (E_RNA) where: Base-Base interactions energy: -337.558 where: short stacking energy: -144.179 Base-Backbone interact. energy: 0.921 local terms energy: -142.433034 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -42.464 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -470.308284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.308284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.117100 (E_RNA) where: Base-Base interactions energy: -339.679 where: short stacking energy: -151.882 Base-Backbone interact. energy: -1.188 local terms energy: -137.249715 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 7.809 (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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -445.501484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.501484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.946846 (E_RNA) where: Base-Base interactions energy: -324.018 where: short stacking energy: -130.940 Base-Backbone interact. energy: 1.712 local terms energy: -127.640391 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -7.940 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -39.938 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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -439.130896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.130896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.722710 (E_RNA) where: Base-Base interactions energy: -318.034 where: short stacking energy: -132.394 Base-Backbone interact. energy: -0.249 local terms energy: -123.440435 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -30.760 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: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -436.860489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.860489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.518510 (E_RNA) where: Base-Base interactions energy: -308.994 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.169 local terms energy: -129.354928 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -412.899964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.899964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.641825 (E_RNA) where: Base-Base interactions energy: -299.783 where: short stacking energy: -118.663 Base-Backbone interact. energy: -1.287 local terms energy: -118.571899 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -36.844 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -550.911397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.911397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.744255 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.709 local terms energy: -170.613738 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.154 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: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -505.730225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.730225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199005 (E_RNA) where: Base-Base interactions energy: -358.369 where: short stacking energy: -140.275 Base-Backbone interact. energy: 0.479 local terms energy: -156.308825 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 8.469 (S_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: 436 Temperature: 1.000000 Total energy: -514.929032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.929032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.132047 (E_RNA) where: Base-Base interactions energy: -365.747 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.585 local terms energy: -154.800124 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 6.203 (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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -502.428817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.428817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.566634 (E_RNA) where: Base-Base interactions energy: -360.802 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.750 local terms energy: -147.014551 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -42.999 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: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -471.352131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.352131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.879066 (E_RNA) where: Base-Base interactions energy: -332.812 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.140 local terms energy: -144.927489 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -459.048102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.048102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.138400 (E_RNA) where: Base-Base interactions energy: -319.510 where: short stacking energy: -137.616 Base-Backbone interact. energy: -0.727 local terms energy: -145.901173 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -43.281 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -445.175114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.175114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.817212 (E_RNA) where: Base-Base interactions energy: -317.614 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.350 local terms energy: -132.853836 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -41.704 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -445.958211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.958211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.782135 (E_RNA) where: Base-Base interactions energy: -311.196 where: short stacking energy: -141.636 Base-Backbone interact. energy: -0.451 local terms energy: -144.135029 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 9.824 (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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -424.460041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.460041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.813353 (E_RNA) where: Base-Base interactions energy: -307.369 where: short stacking energy: -122.867 Base-Backbone interact. energy: -0.730 local terms energy: -120.714292 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -33.565 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -407.798855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.798855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.839367 (E_RNA) where: Base-Base interactions energy: -270.345 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.956 local terms energy: -138.538052 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 2.041 (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: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -543.876112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.876112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808043 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.516 local terms energy: -158.508184 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 4.932 (S_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: 437 Temperature: 0.950000 Total energy: -525.824655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.824655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.787173 (E_RNA) where: Base-Base interactions energy: -368.410 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.240 local terms energy: -165.137162 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 7.963 (S_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: 437 Temperature: 1.000000 Total energy: -511.893158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.893158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.685121 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -162.750 Base-Backbone interact. energy: 0.231 local terms energy: -155.832998 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -48.733 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -483.879830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.879830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.554388 (E_RNA) where: Base-Base interactions energy: -338.448 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.207 local terms energy: -149.899985 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -41.693 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -483.107044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.107044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.446896 (E_RNA) where: Base-Base interactions energy: -344.607 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.255 local terms energy: -143.584944 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -38.051 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -460.782539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.782539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308861 (E_RNA) where: Base-Base interactions energy: -317.106 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.041 local terms energy: -150.161199 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -42.088 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -448.493100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.493100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.577569 (E_RNA) where: Base-Base interactions energy: -322.867 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.414 local terms energy: -132.297401 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -383.980236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.980236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.773385 (E_RNA) where: Base-Base interactions energy: -271.163 where: short stacking energy: -109.146 Base-Backbone interact. energy: -0.433 local terms energy: -117.177788 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -27.324 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: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -397.858867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.858867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.849829 (E_RNA) where: Base-Base interactions energy: -275.281 where: short stacking energy: -110.565 Base-Backbone interact. energy: -0.255 local terms energy: -123.313000 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -429.116413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.116413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.884553 (E_RNA) where: Base-Base interactions energy: -290.971 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.201 local terms energy: -143.712913 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 5.768 (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: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -534.803893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.803893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.655333 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.184 local terms energy: -154.592702 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -44.387 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -537.525876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.525876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669060 (E_RNA) where: Base-Base interactions energy: -376.823 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.062 local terms energy: -165.783957 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -44.558 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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -518.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.938081 (E_RNA) where: Base-Base interactions energy: -371.635 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.248 local terms energy: -152.055201 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.970 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -467.225106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.225106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.674638 (E_RNA) where: Base-Base interactions energy: -325.782 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.172 local terms energy: -145.720151 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -35.376 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: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -464.757563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.757563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.147333 (E_RNA) where: Base-Base interactions energy: -322.346 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.255 local terms energy: -148.546075 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 6.390 (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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -461.715473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.715473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.141485 (E_RNA) where: Base-Base interactions energy: -332.188 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.286 local terms energy: -132.667487 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 3.426 (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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -463.315851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.315851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.292782 (E_RNA) where: Base-Base interactions energy: -329.850 where: short stacking energy: -139.759 Base-Backbone interact. energy: -0.673 local terms energy: -139.770397 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 6.977 (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: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -411.483774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.483774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.379938 (E_RNA) where: Base-Base interactions energy: -295.693 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.298 local terms energy: -121.389022 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -389.218764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.218764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.044160 (E_RNA) where: Base-Base interactions energy: -284.960 where: short stacking energy: -100.451 Base-Backbone interact. energy: -0.410 local terms energy: -107.674460 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -371.856967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.856967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.149571 (E_RNA) where: Base-Base interactions energy: -255.194 where: short stacking energy: -111.820 Base-Backbone interact. energy: -0.326 local terms energy: -118.630281 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -532.814240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.814240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.480574 (E_RNA) where: Base-Base interactions energy: -372.112 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.890 local terms energy: -165.478645 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -46.602 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -523.199736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.199736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.054982 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.328 local terms energy: -169.287989 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -48.870 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: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -524.273093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.273093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.119894 (E_RNA) where: Base-Base interactions energy: -373.700 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.703 local terms energy: -156.716574 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -44.028 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: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -483.006140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.006140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.070417 (E_RNA) where: Base-Base interactions energy: -332.479 where: short stacking energy: -145.955 Base-Backbone interact. energy: -0.822 local terms energy: -154.769195 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -465.675886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.675886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.460172 (E_RNA) where: Base-Base interactions energy: -323.386 where: short stacking energy: -144.422 Base-Backbone interact. energy: -0.617 local terms energy: -149.457156 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -39.054 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -460.214220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.214220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.504112 (E_RNA) where: Base-Base interactions energy: -327.979 where: short stacking energy: -130.668 Base-Backbone interact. energy: 0.038 local terms energy: -137.563014 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -37.041 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -463.304888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.304888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.938008 (E_RNA) where: Base-Base interactions energy: -318.536 where: short stacking energy: -132.892 Base-Backbone interact. energy: -1.152 local terms energy: -148.249436 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 4.633 (S_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: -435.025366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.025366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.055482 (E_RNA) where: Base-Base interactions energy: -310.794 where: short stacking energy: -146.247 Base-Backbone interact. energy: -0.081 local terms energy: -133.180018 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 9.030 (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: 439 Temperature: 1.300000 Total energy: -391.662706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.662706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.816604 (E_RNA) where: Base-Base interactions energy: -286.138 where: short stacking energy: -120.601 Base-Backbone interact. energy: 5.481 local terms energy: -119.159434 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -37.506 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: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -375.434782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.434782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.139988 (E_RNA) where: Base-Base interactions energy: -261.240 where: short stacking energy: -104.036 Base-Backbone interact. energy: -0.593 local terms energy: -118.306856 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -19.116 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -518.818464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.818464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.250313 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.053 local terms energy: -159.567169 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -522.814208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.902100 (E_RNA) where: Base-Base interactions energy: -373.275 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.012 local terms energy: -155.614835 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -525.188300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.188300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.686093 (E_RNA) where: Base-Base interactions energy: -369.499 where: short stacking energy: -155.935 Base-Backbone interact. energy: -1.389 local terms energy: -161.797989 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 7.498 (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: 440 Temperature: 1.050000 Total energy: -521.348575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.348575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191587 (E_RNA) where: Base-Base interactions energy: -366.338 where: short stacking energy: -149.968 Base-Backbone interact. energy: -0.404 local terms energy: -158.449003 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -45.845 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: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -462.917576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.917576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.668911 (E_RNA) where: Base-Base interactions energy: -322.238 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.233 local terms energy: -147.198407 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -36.409 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -465.176567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.176567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.272234 (E_RNA) where: Base-Base interactions energy: -324.597 where: short stacking energy: -144.962 Base-Backbone interact. energy: 1.839 local terms energy: -147.514259 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 5.096 (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: 440 Temperature: 1.200000 Total energy: -455.703750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.703750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.254300 (E_RNA) where: Base-Base interactions energy: -319.640 where: short stacking energy: -126.421 Base-Backbone interact. energy: -0.944 local terms energy: -141.670262 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -446.955302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.955302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419316 (E_RNA) where: Base-Base interactions energy: -308.180 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.025 local terms energy: -147.214563 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -40.509 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -404.573334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.573334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.579676 (E_RNA) where: Base-Base interactions energy: -281.359 where: short stacking energy: -114.847 Base-Backbone interact. energy: -2.276 local terms energy: -124.944051 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 4.006 (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: 440 Temperature: 1.350000 Total energy: -357.857247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.857247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.274179 (E_RNA) where: Base-Base interactions energy: -257.100 where: short stacking energy: -103.332 Base-Backbone interact. energy: -0.689 local terms energy: -102.484611 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 2.417 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -523.871732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.871732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.634261 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.057 local terms energy: -154.987239 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -44.050 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: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -516.618121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.618121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.345115 (E_RNA) where: Base-Base interactions energy: -364.144 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.597 local terms energy: -158.604041 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 6.727 (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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -523.375455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.418443 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.357 local terms energy: -154.046750 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -45.667 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -495.054700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.054700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.459529 (E_RNA) where: Base-Base interactions energy: -341.843 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.351 local terms energy: -157.265415 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -478.701825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.701825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.436151 (E_RNA) where: Base-Base interactions energy: -338.215 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.720 local terms energy: -146.501292 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.917 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: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -452.540365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.540365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.693780 (E_RNA) where: Base-Base interactions energy: -315.333 where: short stacking energy: -138.337 Base-Backbone interact. energy: -0.224 local terms energy: -144.137104 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -37.456 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -462.968917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.968917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.879623 (E_RNA) where: Base-Base interactions energy: -316.027 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.322 local terms energy: -150.530654 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -39.307 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -425.487848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.487848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.807652 (E_RNA) where: Base-Base interactions energy: -295.059 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.109 local terms energy: -135.639625 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -397.581046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.581046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377654 (E_RNA) where: Base-Base interactions energy: -280.830 where: short stacking energy: -128.963 Base-Backbone interact. energy: 0.950 local terms energy: -120.497495 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -367.181043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.181043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.062626 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.972 local terms energy: -104.208511 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 1.882 (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: 442 Temperature: 0.900000 Total energy: -523.767099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.767099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.788689 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -155.500 Base-Backbone interact. energy: 0.199 local terms energy: -161.580336 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -44.871 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: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -499.305798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.305798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.435289 (E_RNA) where: Base-Base interactions energy: -357.373 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.082 local terms energy: -146.980823 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -46.694 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: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -488.797570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.797570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.140267 (E_RNA) where: Base-Base interactions energy: -347.993 where: short stacking energy: -142.056 Base-Backbone interact. energy: -0.433 local terms energy: -145.714176 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -43.252 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: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -518.981636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.981636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.977550 (E_RNA) where: Base-Base interactions energy: -379.388 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.486 local terms energy: -145.103259 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -477.061343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.061343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.419913 (E_RNA) where: Base-Base interactions energy: -337.379 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.577 local terms energy: -145.463366 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -41.944 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: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -470.778833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.778833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.782447 (E_RNA) where: Base-Base interactions energy: -334.047 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.032 local terms energy: -140.703518 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -470.861892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.861892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.695872 (E_RNA) where: Base-Base interactions energy: -337.170 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.796 local terms energy: -141.729406 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -447.188559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.188559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.824441 (E_RNA) where: Base-Base interactions energy: -340.694 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.234 local terms energy: -114.896025 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -437.902579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.902579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.690500 (E_RNA) where: Base-Base interactions energy: -306.381 where: short stacking energy: -126.927 Base-Backbone interact. energy: -0.679 local terms energy: -138.629697 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 7.788 (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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -375.852039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.852039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.933572 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.044 local terms energy: -118.436002 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -34.700 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -527.503974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.503974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.096773 (E_RNA) where: Base-Base interactions energy: -363.387 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.611 local terms energy: -170.097918 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.957 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: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -492.823863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.823863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.699317 (E_RNA) where: Base-Base interactions energy: -340.441 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.545 local terms energy: -156.712420 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -43.138 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -491.387444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.387444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376011 (E_RNA) where: Base-Base interactions energy: -331.799 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.227 local terms energy: -163.350197 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 3.989 (S_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: 443 Temperature: 1.050000 Total energy: -508.444214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.444214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.441797 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -150.644 Base-Backbone interact. energy: -0.169 local terms energy: -143.688859 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -45.688 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -473.167388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.370993 (E_RNA) where: Base-Base interactions energy: -336.750 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.812 local terms energy: -141.808554 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -39.012 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -472.955061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.955061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.853418 (E_RNA) where: Base-Base interactions energy: -341.693 where: short stacking energy: -142.953 Base-Backbone interact. energy: -0.446 local terms energy: -137.714942 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -443.549578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.549578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.317247 (E_RNA) where: Base-Base interactions energy: -325.476 where: short stacking energy: -143.404 Base-Backbone interact. energy: 0.772 local terms energy: -125.612941 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -34.981 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: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -449.537784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.537784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.606430 (E_RNA) where: Base-Base interactions energy: -329.338 where: short stacking energy: -145.084 Base-Backbone interact. energy: 2.449 local terms energy: -129.717284 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -38.364 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: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -415.611428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.611428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.724423 (E_RNA) where: Base-Base interactions energy: -294.105 where: short stacking energy: -121.901 Base-Backbone interact. energy: -1.218 local terms energy: -126.401896 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -34.681 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: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -381.661978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.661978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.794444 (E_RNA) where: Base-Base interactions energy: -264.218 where: short stacking energy: -113.880 Base-Backbone interact. energy: -1.283 local terms energy: -119.293404 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -523.259479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.259479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.715543 (E_RNA) where: Base-Base interactions energy: -366.385 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.512 local terms energy: -162.818554 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -527.013086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.493098 (E_RNA) where: Base-Base interactions energy: -363.867 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.941 local terms energy: -166.685646 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.893 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -523.583352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.583352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.820858 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -162.792 Base-Backbone interact. energy: -1.298 local terms energy: -144.400776 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -45.374 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -492.212859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.212859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.031212 (E_RNA) where: Base-Base interactions energy: -347.136 where: short stacking energy: -155.050 Base-Backbone interact. energy: 0.895 local terms energy: -151.789526 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -499.314704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.314704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.119571 (E_RNA) where: Base-Base interactions energy: -351.635 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.128 local terms energy: -152.356339 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 4.805 (S_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: 444 Temperature: 1.150000 Total energy: -462.481133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.481133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.947603 (E_RNA) where: Base-Base interactions energy: -326.783 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.893 local terms energy: -144.271817 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 9.466 (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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -459.305782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.305782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.937012 (E_RNA) where: Base-Base interactions energy: -318.852 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.152 local terms energy: -146.933130 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -42.538 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -441.250354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.250354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.220289 (E_RNA) where: Base-Base interactions energy: -317.711 where: short stacking energy: -125.115 Base-Backbone interact. energy: 0.956 local terms energy: -129.465131 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 4.970 (S_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: 444 Temperature: 1.300000 Total energy: -357.952497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.952497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.508037 (E_RNA) where: Base-Base interactions energy: -245.567 where: short stacking energy: -107.909 Base-Backbone interact. energy: 0.097 local terms energy: -114.038373 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -27.237 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -398.377154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.377154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.743379 (E_RNA) where: Base-Base interactions energy: -290.786 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.413 local terms energy: -117.544494 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 10.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -529.542487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.542487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.391585 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -152.725 Base-Backbone interact. energy: -1.398 local terms energy: -160.097426 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -522.754152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279980 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.641 local terms energy: -169.242597 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.166 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -525.058525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.058525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.462298 (E_RNA) where: Base-Base interactions energy: -370.809 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.630 local terms energy: -160.023833 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -44.197 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: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -509.409341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.409341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.198018 (E_RNA) where: Base-Base interactions energy: -370.641 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.422 local terms energy: -142.135536 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 3.789 (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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -456.493934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.493934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.364477 (E_RNA) where: Base-Base interactions energy: -319.577 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.525 local terms energy: -143.262952 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 6.871 (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: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -459.615424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.615424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.572113 (E_RNA) where: Base-Base interactions energy: -334.164 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.030 local terms energy: -132.377792 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -440.964607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.964607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.452835 (E_RNA) where: Base-Base interactions energy: -316.723 where: short stacking energy: -128.855 Base-Backbone interact. energy: -0.908 local terms energy: -126.821729 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -33.119 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: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -431.216844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.216844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.040038 (E_RNA) where: Base-Base interactions energy: -306.051 where: short stacking energy: -128.821 Base-Backbone interact. energy: -0.017 local terms energy: -129.972322 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 4.823 (S_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: 445 Temperature: 1.300000 Total energy: -393.970718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.970718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.253269 (E_RNA) where: Base-Base interactions energy: -270.841 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.012 local terms energy: -128.400305 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -29.920 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: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -391.645175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.645175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.835883 (E_RNA) where: Base-Base interactions energy: -279.228 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.092 local terms energy: -115.515821 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -536.326585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.326585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.519466 (E_RNA) where: Base-Base interactions energy: -386.718 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.066 local terms energy: -154.735748 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -511.838329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.838329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.509570 (E_RNA) where: Base-Base interactions energy: -351.384 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.057 local terms energy: -167.068377 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -50.521 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -525.877765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.877765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.515102 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.102 local terms energy: -159.022354 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 6.637 (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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -512.181492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.181492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.165813 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.252 local terms energy: -150.488871 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 8.984 (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: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -495.796190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.796190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.809917 (E_RNA) where: Base-Base interactions energy: -339.822 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.110 local terms energy: -160.878287 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -46.826 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: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -441.030262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.030262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.964973 (E_RNA) where: Base-Base interactions energy: -309.694 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.107 local terms energy: -137.164726 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 5.935 (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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -463.673706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.673706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.035071 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -135.911 Base-Backbone interact. energy: -0.792 local terms energy: -140.583811 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -422.054661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.054661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.286139 (E_RNA) where: Base-Base interactions energy: -299.018 where: short stacking energy: -126.931 Base-Backbone interact. energy: -0.253 local terms energy: -128.015336 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -401.096863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.096863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.639076 (E_RNA) where: Base-Base interactions energy: -289.102 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.823 local terms energy: -114.713804 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -29.795 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: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -387.879762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.879762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.822302 (E_RNA) where: Base-Base interactions energy: -267.997 where: short stacking energy: -118.233 Base-Backbone interact. energy: 0.254 local terms energy: -122.079572 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -537.133845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.133845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121364 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.441 local terms energy: -167.368998 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.552 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: 447 Temperature: 0.950000 Total energy: -527.045270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.187228 (E_RNA) where: Base-Base interactions energy: -370.531 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.134 local terms energy: -162.522518 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.398 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -503.960345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.960345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.065600 (E_RNA) where: Base-Base interactions energy: -346.343 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.048 local terms energy: -163.674582 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -46.982 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -525.299630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023809 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.112 local terms energy: -158.410196 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -40.507 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: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -485.146597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.146597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.320901 (E_RNA) where: Base-Base interactions energy: -342.539 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.082 local terms energy: -146.700138 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -45.220 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -451.368701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.368701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.578495 (E_RNA) where: Base-Base interactions energy: -328.493 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.293 local terms energy: -128.792935 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -43.300 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: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -441.570104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.570104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.091920 (E_RNA) where: Base-Base interactions energy: -318.031 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.715 local terms energy: -129.346207 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -37.330 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -433.487742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.487742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.295559 (E_RNA) where: Base-Base interactions energy: -307.579 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.900 local terms energy: -131.816246 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -369.395434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.395434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277484 (E_RNA) where: Base-Base interactions energy: -251.770 where: short stacking energy: -107.668 Base-Backbone interact. energy: -0.498 local terms energy: -118.009629 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -381.361045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.361045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.719142 (E_RNA) where: Base-Base interactions energy: -272.468 where: short stacking energy: -112.892 Base-Backbone interact. energy: -1.079 local terms energy: -113.171837 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -27.523 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -544.232851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.208166 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.477 local terms energy: -162.599148 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 5.975 (S_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: 448 Temperature: 0.950000 Total energy: -518.940171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.940171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.997212 (E_RNA) where: Base-Base interactions energy: -366.291 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.814 local terms energy: -157.892436 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -44.997 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -511.580396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.580396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.831314 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.381 local terms energy: -153.571863 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -38.857 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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -494.449108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.449108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.263811 (E_RNA) where: Base-Base interactions energy: -340.539 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.207 local terms energy: -159.517667 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 5.815 (S_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: 448 Temperature: 1.100000 Total energy: -478.272206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.272206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.739992 (E_RNA) where: Base-Base interactions energy: -335.870 where: short stacking energy: -139.420 Base-Backbone interact. energy: 0.373 local terms energy: -148.243604 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -457.154437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.154437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.624261 (E_RNA) where: Base-Base interactions energy: -311.006 where: short stacking energy: -134.262 Base-Backbone interact. energy: -0.776 local terms energy: -147.842294 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -37.115 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -443.663710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.663710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.430299 (E_RNA) where: Base-Base interactions energy: -306.426 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.765 local terms energy: -142.240051 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -37.324 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -408.693001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.693001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.961298 (E_RNA) where: Base-Base interactions energy: -278.049 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.339 local terms energy: -131.572869 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 1.268 (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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -391.584939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.584939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.473362 (E_RNA) where: Base-Base interactions energy: -267.877 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.112 local terms energy: -125.484059 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -29.435 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: 448 Temperature: 1.350000 Total energy: -373.783737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.783737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.420565 (E_RNA) where: Base-Base interactions energy: -259.519 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.170 local terms energy: -116.730925 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -541.152444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.413711 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.241 local terms energy: -158.909528 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -45.240 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: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -540.403115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.056039 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.211 local terms energy: -161.622499 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -46.084 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -513.070924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.070924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.441676 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.302 local terms energy: -148.625365 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 5.371 (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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -491.575045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.575045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170137 (E_RNA) where: Base-Base interactions energy: -337.538 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.124 local terms energy: -159.507939 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -41.906 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -481.311372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.311372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905270 (E_RNA) where: Base-Base interactions energy: -338.709 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.023 local terms energy: -149.173528 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -41.489 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -452.760742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.760742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.079371 (E_RNA) where: Base-Base interactions energy: -323.799 where: short stacking energy: -130.711 Base-Backbone interact. energy: -0.349 local terms energy: -134.931661 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -440.296651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.296651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.453934 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -130.342 Base-Backbone interact. energy: -0.878 local terms energy: -121.789820 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -404.817767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.817767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.946867 (E_RNA) where: Base-Base interactions energy: -294.514 where: short stacking energy: -115.579 Base-Backbone interact. energy: -0.353 local terms energy: -116.079410 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -27.685 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -422.959015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.959015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.256799 (E_RNA) where: Base-Base interactions energy: -287.763 where: short stacking energy: -124.830 Base-Backbone interact. energy: -0.177 local terms energy: -136.316029 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -366.975263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.975263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.408986 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -97.751 Base-Backbone interact. energy: 0.173 local terms energy: -110.121141 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -18.989 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -538.661679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.098120 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.935 local terms energy: -165.553671 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -46.289 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -532.633825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.164068 (E_RNA) where: Base-Base interactions energy: -381.880 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.245 local terms energy: -156.038595 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -45.685 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -495.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.878598 (E_RNA) where: Base-Base interactions energy: -349.914 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.052 local terms energy: -151.912417 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -46.359 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: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -478.809530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.140581 (E_RNA) where: Base-Base interactions energy: -342.373 where: short stacking energy: -142.799 Base-Backbone interact. energy: -2.379 local terms energy: -140.388097 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -39.899 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: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -481.332227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.332227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.368213 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.068 local terms energy: -150.212769 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -444.011928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.011928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.183953 (E_RNA) where: Base-Base interactions energy: -317.703 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.525 local terms energy: -131.955611 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -451.706331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.706331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.055161 (E_RNA) where: Base-Base interactions energy: -317.938 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.688 local terms energy: -140.428909 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -431.754013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.754013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.834801 (E_RNA) where: Base-Base interactions energy: -310.722 where: short stacking energy: -119.925 Base-Backbone interact. energy: -0.806 local terms energy: -126.307083 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -379.770939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.770939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.468467 (E_RNA) where: Base-Base interactions energy: -273.906 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.521 local terms energy: -113.041265 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -402.826136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.826136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.298082 (E_RNA) where: Base-Base interactions energy: -293.736 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.050 local terms energy: -117.511557 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -540.082195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.060819 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.529 local terms energy: -159.167443 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -44.659 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: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -539.788158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.401577 (E_RNA) where: Base-Base interactions energy: -379.438 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.086 local terms energy: -167.877698 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 7.613 (S_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: 451 Temperature: 1.000000 Total energy: -497.519245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.519245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.738276 (E_RNA) where: Base-Base interactions energy: -347.063 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.126 local terms energy: -155.549538 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -45.460 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: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -502.181717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.181717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.376404 (E_RNA) where: Base-Base interactions energy: -350.472 where: short stacking energy: -147.666 Base-Backbone interact. energy: 1.555 local terms energy: -159.459043 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -42.177 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: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -466.890463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.890463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.316685 (E_RNA) where: Base-Base interactions energy: -322.681 where: short stacking energy: -142.774 Base-Backbone interact. energy: -1.133 local terms energy: -148.502209 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -37.079 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: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -451.775534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.775534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.908494 (E_RNA) where: Base-Base interactions energy: -321.006 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.407 local terms energy: -137.496268 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -38.884 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: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -448.393824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.393824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.184682 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -133.872 Base-Backbone interact. energy: -0.318 local terms energy: -147.891937 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 7.791 (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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -376.792219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.792219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.231515 (E_RNA) where: Base-Base interactions energy: -260.105 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.257 local terms energy: -117.869195 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -20.689 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: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -414.977466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.977466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.149021 (E_RNA) where: Base-Base interactions energy: -287.965 where: short stacking energy: -121.134 Base-Backbone interact. energy: -0.880 local terms energy: -131.304184 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 5.172 (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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -431.026515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.026515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.530579 (E_RNA) where: Base-Base interactions energy: -301.370 where: short stacking energy: -135.657 Base-Backbone interact. energy: -1.056 local terms energy: -132.104128 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -37.179 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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -536.647358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.647358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.969269 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.180 local terms energy: -162.342195 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -524.854050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.854050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898988 (E_RNA) where: Base-Base interactions energy: -366.793 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.083 local terms energy: -165.022521 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -46.498 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -513.391011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.391011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.068029 (E_RNA) where: Base-Base interactions energy: -353.830 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.246 local terms energy: -164.991696 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -45.175 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: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -500.193810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.193810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.496009 (E_RNA) where: Base-Base interactions energy: -357.207 where: short stacking energy: -153.643 Base-Backbone interact. energy: -0.281 local terms energy: -149.007909 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -491.489991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.489991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.682338 (E_RNA) where: Base-Base interactions energy: -345.823 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.096 local terms energy: -150.764235 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 5.192 (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: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -472.861740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.861740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.017500 (E_RNA) where: Base-Base interactions energy: -338.042 where: short stacking energy: -144.433 Base-Backbone interact. energy: -0.711 local terms energy: -139.263971 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -38.754 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -458.971690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.971690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.389280 (E_RNA) where: Base-Base interactions energy: -315.102 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.363 local terms energy: -150.923574 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 7.418 (S_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: 452 Temperature: 1.250000 Total energy: -386.284005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.712353 (E_RNA) where: Base-Base interactions energy: -273.339 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.645 local terms energy: -115.728608 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -24.585 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -449.259407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.259407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.421723 (E_RNA) where: Base-Base interactions energy: -308.139 where: short stacking energy: -127.792 Base-Backbone interact. energy: -0.843 local terms energy: -147.440387 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -37.089 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -411.972250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.972250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.931637 (E_RNA) where: Base-Base interactions energy: -296.671 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.292 local terms energy: -122.968706 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -31.615 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -545.889801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.889801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.966333 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.379 local terms energy: -165.730665 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -513.927119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.927119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.424775 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.638 local terms energy: -153.795618 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -41.363 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: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -530.023102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.023102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.009462 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.207 local terms energy: -151.956185 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -45.897 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: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -495.006961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.006961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.697364 (E_RNA) where: Base-Base interactions energy: -352.059 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.681 local terms energy: -148.957082 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -41.722 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -487.179954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.179954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.469540 (E_RNA) where: Base-Base interactions energy: -350.477 where: short stacking energy: -151.148 Base-Backbone interact. energy: 1.046 local terms energy: -145.038244 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -479.900995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.900995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.124243 (E_RNA) where: Base-Base interactions energy: -340.668 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.011 local terms energy: -144.444569 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 5.223 (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: 453 Temperature: 1.200000 Total energy: -429.121950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.121950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.771091 (E_RNA) where: Base-Base interactions energy: -302.417 where: short stacking energy: -130.597 Base-Backbone interact. energy: -0.268 local terms energy: -133.085966 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -34.946 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -427.230469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.230469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.338029 (E_RNA) where: Base-Base interactions energy: -298.994 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.171 local terms energy: -134.172308 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -32.646 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -370.217402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.217402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.907155 (E_RNA) where: Base-Base interactions energy: -254.857 where: short stacking energy: -103.412 Base-Backbone interact. energy: 2.552 local terms energy: -120.601523 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -380.268429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.268429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.634053 (E_RNA) where: Base-Base interactions energy: -271.213 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.910 local terms energy: -114.511572 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -23.872 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -552.871292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.871292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.839416 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.696 local terms energy: -171.894257 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -48.344 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: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -527.985334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.985334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.693971 (E_RNA) where: Base-Base interactions energy: -374.755 where: short stacking energy: -165.757 Base-Backbone interact. energy: -1.688 local terms energy: -158.251569 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.377 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: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -507.613107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.095083 (E_RNA) where: Base-Base interactions energy: -354.874 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.377 local terms energy: -157.844473 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -51.428 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: 4, replica: 9 ===================================== Write number: 454 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: -498.091447 (E_RNA) where: Base-Base interactions energy: -342.865 where: short stacking energy: -144.401 Base-Backbone interact. energy: -0.310 local terms energy: -154.916497 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -43.405 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -472.617821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.617821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.520812 (E_RNA) where: Base-Base interactions energy: -324.110 where: short stacking energy: -147.609 Base-Backbone interact. energy: -1.422 local terms energy: -153.988193 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -40.085 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -464.217943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.094761 (E_RNA) where: Base-Base interactions energy: -330.721 where: short stacking energy: -151.839 Base-Backbone interact. energy: -1.175 local terms energy: -138.199267 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -44.386 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -426.336093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.336093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.408389 (E_RNA) where: Base-Base interactions energy: -298.509 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.501 local terms energy: -132.399149 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -34.623 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: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -396.137267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.137267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.945887 (E_RNA) where: Base-Base interactions energy: -276.692 where: short stacking energy: -114.706 Base-Backbone interact. energy: -1.059 local terms energy: -128.194400 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -414.264683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.264683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.387068 (E_RNA) where: Base-Base interactions energy: -291.672 where: short stacking energy: -116.319 Base-Backbone interact. energy: 0.154 local terms energy: -127.869677 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -34.410 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -367.418387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.418387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.546323 (E_RNA) where: Base-Base interactions energy: -262.696 where: short stacking energy: -100.660 Base-Backbone interact. energy: 2.415 local terms energy: -109.265665 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 2.128 (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: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -527.572278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.673860 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -151.462 Base-Backbone interact. energy: -1.704 local terms energy: -158.088459 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -41.023 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: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -518.153854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.153854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.281916 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -156.123 Base-Backbone interact. energy: -1.379 local terms energy: -144.920391 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -42.406 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: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -513.350339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.350339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.270032 (E_RNA) where: Base-Base interactions energy: -374.784 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.211 local terms energy: -143.274489 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -41.202 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -525.382846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.473923 (E_RNA) where: Base-Base interactions energy: -365.753 where: short stacking energy: -149.225 Base-Backbone interact. energy: -0.498 local terms energy: -163.223654 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 4.091 (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: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -468.017140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.017140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.279947 (E_RNA) where: Base-Base interactions energy: -324.676 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.984 local terms energy: -146.620198 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -36.029 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -443.721338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.721338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.323339 (E_RNA) where: Base-Base interactions energy: -312.322 where: short stacking energy: -124.504 Base-Backbone interact. energy: -0.511 local terms energy: -138.490115 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -31.383 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -450.441307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.441307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788847 (E_RNA) where: Base-Base interactions energy: -316.640 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.094 local terms energy: -142.054759 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -412.782216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.782216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.447896 (E_RNA) where: Base-Base interactions energy: -275.489 where: short stacking energy: -119.619 Base-Backbone interact. energy: -0.370 local terms energy: -138.589099 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -34.567 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -400.328326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.328326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.798483 (E_RNA) where: Base-Base interactions energy: -285.904 where: short stacking energy: -113.369 Base-Backbone interact. energy: -0.272 local terms energy: -119.622933 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -27.024 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -377.104199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.104199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.975721 (E_RNA) where: Base-Base interactions energy: -274.018 where: short stacking energy: -111.559 Base-Backbone interact. energy: -0.601 local terms energy: -103.356643 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -531.535169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.535169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.128284 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.013 local terms energy: -165.417048 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -532.484643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.484643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.922071 (E_RNA) where: Base-Base interactions energy: -387.396 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.116 local terms energy: -151.409949 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -46.223 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: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -518.628295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.010714 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.138 local terms energy: -156.932542 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -42.995 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -526.312357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.312357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.173285 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -150.086 Base-Backbone interact. energy: -1.379 local terms energy: -160.522268 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -47.960 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: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -487.878548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.878548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.542641 (E_RNA) where: Base-Base interactions energy: -351.580 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.403 local terms energy: -144.559557 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 8.664 (S_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: 456 Temperature: 1.150000 Total energy: -475.458344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.458344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.465270 (E_RNA) where: Base-Base interactions energy: -331.808 where: short stacking energy: -142.589 Base-Backbone interact. energy: -0.685 local terms energy: -150.971558 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -449.997629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.997629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.256832 (E_RNA) where: Base-Base interactions energy: -310.847 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.374 local terms energy: -146.035251 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -408.589239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.589239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.102583 (E_RNA) where: Base-Base interactions energy: -280.491 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.112 local terms energy: -130.499248 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -29.426 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) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -414.969213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.969213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.932980 (E_RNA) where: Base-Base interactions energy: -302.139 where: short stacking energy: -121.353 Base-Backbone interact. energy: 1.156 local terms energy: -118.950065 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -25.552 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -348.191454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.191454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.065608 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -95.970 Base-Backbone interact. energy: -0.020 local terms energy: -118.747490 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -19.649 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: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -527.442381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.690670 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.553 local terms energy: -167.636113 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.016 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: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -531.300548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.017390 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.193 local terms energy: -153.391328 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 5.717 (S_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: 457 Temperature: 1.000000 Total energy: -521.960346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.960346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.659561 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.187 local terms energy: -150.028026 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -44.904 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: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -517.703839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.703839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.509539 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -146.419 Base-Backbone interact. energy: -1.203 local terms energy: -151.151145 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -45.143 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -483.401428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.401428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.263236 (E_RNA) where: Base-Base interactions energy: -339.033 where: short stacking energy: -141.351 Base-Backbone interact. energy: -1.244 local terms energy: -150.986217 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 7.862 (S_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: 457 Temperature: 1.150000 Total energy: -473.328094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.328094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.771427 (E_RNA) where: Base-Base interactions energy: -316.887 where: short stacking energy: -138.121 Base-Backbone interact. energy: -0.152 local terms energy: -162.733341 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -42.726 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -440.918327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.918327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.632900 (E_RNA) where: Base-Base interactions energy: -317.934 where: short stacking energy: -142.823 Base-Backbone interact. energy: 5.357 local terms energy: -135.056305 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -39.277 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -448.805489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.805489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.649615 (E_RNA) where: Base-Base interactions energy: -310.739 where: short stacking energy: -141.261 Base-Backbone interact. energy: -0.183 local terms energy: -144.727000 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 6.844 (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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -377.404171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.404171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.676164 (E_RNA) where: Base-Base interactions energy: -260.154 where: short stacking energy: -107.477 Base-Backbone interact. energy: 1.052 local terms energy: -120.574154 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -22.917 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: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -369.814409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.814409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.896161 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -95.510 Base-Backbone interact. energy: 2.755 local terms energy: -117.286002 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 2.082 (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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -548.789611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.789611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.578775 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -162.417 Base-Backbone interact. energy: 0.263 local terms energy: -166.756409 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -46.576 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: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -531.890528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.890528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014217 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.420 local terms energy: -164.128863 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -519.056968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.056968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.709972 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.410 local terms energy: -159.333134 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 7.653 (S_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: 458 Temperature: 1.050000 Total energy: -512.026348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.026348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.574804 (E_RNA) where: Base-Base interactions energy: -357.268 where: short stacking energy: -144.402 Base-Backbone interact. energy: -1.453 local terms energy: -159.853766 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -43.311 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -482.497970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.497970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.847626 (E_RNA) where: Base-Base interactions energy: -337.419 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.011 local terms energy: -153.417531 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -45.345 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: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -493.135129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.461990 (E_RNA) where: Base-Base interactions energy: -355.907 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.086 local terms energy: -141.469053 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 4.327 (S_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: 458 Temperature: 1.200000 Total energy: -445.910424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.910424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.129280 (E_RNA) where: Base-Base interactions energy: -305.904 where: short stacking energy: -132.239 Base-Backbone interact. energy: -0.229 local terms energy: -144.996112 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -38.106 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: 458 Temperature: 1.250000 Total energy: -442.656333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.656333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.333105 (E_RNA) where: Base-Base interactions energy: -306.157 where: short stacking energy: -131.458 Base-Backbone interact. energy: -0.239 local terms energy: -139.936782 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -363.750976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.750976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.540708 (E_RNA) where: Base-Base interactions energy: -262.654 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.217 local terms energy: -101.669108 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -346.564824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.564824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.672935 (E_RNA) where: Base-Base interactions energy: -241.864 where: short stacking energy: -99.686 Base-Backbone interact. energy: 1.937 local terms energy: -116.745187 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 10.108 (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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -537.486210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.486210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.315665 (E_RNA) where: Base-Base interactions energy: -378.442 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.660 local terms energy: -166.213882 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 7.829 (S_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: 459 Temperature: 0.950000 Total energy: -522.366752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.366752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.278459 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.430 local terms energy: -155.612688 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -46.613 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -507.808024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.808024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.619139 (E_RNA) where: Base-Base interactions energy: -344.663 where: short stacking energy: -138.933 Base-Backbone interact. energy: -1.381 local terms energy: -165.575100 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -39.273 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: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -513.386633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.386633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.971965 (E_RNA) where: Base-Base interactions energy: -366.969 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.080 local terms energy: -153.922843 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 7.585 (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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -463.468880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.468880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.651870 (E_RNA) where: Base-Base interactions energy: -316.113 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.775 local terms energy: -153.764220 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -43.438 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: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -455.612304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.612304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.957065 (E_RNA) where: Base-Base interactions energy: -310.358 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.132 local terms energy: -150.467833 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -34.716 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -478.725929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.725929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.062494 (E_RNA) where: Base-Base interactions energy: -340.060 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.026 local terms energy: -145.975833 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 7.337 (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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -416.867800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.867800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.236454 (E_RNA) where: Base-Base interactions energy: -293.884 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.663 local terms energy: -124.689645 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -31.868 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: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -379.474645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.474645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.921632 (E_RNA) where: Base-Base interactions energy: -261.635 where: short stacking energy: -105.224 Base-Backbone interact. energy: 0.321 local terms energy: -120.606984 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -343.490684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.490684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.045679 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -90.786 Base-Backbone interact. energy: 1.501 local terms energy: -118.347951 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -23.478 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -529.457130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.457130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527003 (E_RNA) where: Base-Base interactions energy: -373.283 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.869 local terms energy: -160.374933 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 5.070 (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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -529.173978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.173978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.219692 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.512 local terms energy: -146.140678 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -44.686 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: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -512.409551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.574494 (E_RNA) where: Base-Base interactions energy: -360.482 where: short stacking energy: -157.348 Base-Backbone interact. energy: -1.890 local terms energy: -154.202107 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -495.677151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.677151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.319317 (E_RNA) where: Base-Base interactions energy: -342.850 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.590 local terms energy: -159.879235 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -465.639139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.639139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.316119 (E_RNA) where: Base-Base interactions energy: -332.179 where: short stacking energy: -143.677 Base-Backbone interact. energy: 0.721 local terms energy: -139.857992 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -41.018 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -438.426253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.426253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.789766 (E_RNA) where: Base-Base interactions energy: -303.241 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.168 local terms energy: -137.380607 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.364 (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: 460 Temperature: 1.200000 Total energy: -469.781801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.781801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.145221 (E_RNA) where: Base-Base interactions energy: -325.230 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.746 local terms energy: -148.168670 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -42.979 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: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -428.303396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.303396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.762778 (E_RNA) where: Base-Base interactions energy: -292.735 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.704 local terms energy: -137.324185 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -413.889006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.889006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.925180 (E_RNA) where: Base-Base interactions energy: -303.038 where: short stacking energy: -111.038 Base-Backbone interact. energy: -0.232 local terms energy: -116.655000 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -344.053422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.053422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.975760 (E_RNA) where: Base-Base interactions energy: -232.174 where: short stacking energy: -84.174 Base-Backbone interact. energy: -0.327 local terms energy: -112.474622 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -529.600160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.600160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373438 (E_RNA) where: Base-Base interactions energy: -374.889 where: short stacking energy: -142.220 Base-Backbone interact. energy: -0.132 local terms energy: -159.352014 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -42.105 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: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -516.992580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.992580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.835239 (E_RNA) where: Base-Base interactions energy: -364.026 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.599 local terms energy: -159.209890 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -45.415 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -504.978866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.978866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101533 (E_RNA) where: Base-Base interactions energy: -356.389 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.685 local terms energy: -154.027839 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.100 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -498.242216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.242216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.991171 (E_RNA) where: Base-Base interactions energy: -360.250 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.395 local terms energy: -141.346001 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -40.817 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: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -495.299923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.299923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.023313 (E_RNA) where: Base-Base interactions energy: -341.270 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.957 local terms energy: -160.797036 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 7.723 (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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -489.662912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.662912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.330176 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -151.624 Base-Backbone interact. energy: -0.740 local terms energy: -148.785145 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -47.164 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -432.099561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.099561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.666363 (E_RNA) where: Base-Base interactions energy: -296.514 where: short stacking energy: -131.691 Base-Backbone interact. energy: -0.321 local terms energy: -136.832163 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 1.567 (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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -433.149851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.149851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.996835 (E_RNA) where: Base-Base interactions energy: -297.108 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.211 local terms energy: -137.677307 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -408.911745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.911745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.522528 (E_RNA) where: Base-Base interactions energy: -284.470 where: short stacking energy: -129.079 Base-Backbone interact. energy: -0.735 local terms energy: -127.317145 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -31.769 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -360.891707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.891707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.954552 (E_RNA) where: Base-Base interactions energy: -248.364 where: short stacking energy: -96.135 Base-Backbone interact. energy: -1.154 local terms energy: -113.436709 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -543.180928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.180928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975854 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.323 local terms energy: -164.474510 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -524.825864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.547821 (E_RNA) where: Base-Base interactions energy: -374.149 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.831 local terms energy: -154.567039 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -511.862883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.862883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255792 (E_RNA) where: Base-Base interactions energy: -364.618 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.038 local terms energy: -154.599025 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -43.775 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: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -486.858414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.858414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.410371 (E_RNA) where: Base-Base interactions energy: -343.997 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.108 local terms energy: -148.305723 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.896 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -493.252689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.252689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.609811 (E_RNA) where: Base-Base interactions energy: -337.507 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.105 local terms energy: -162.997756 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -45.993 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -503.119147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.119147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.158828 (E_RNA) where: Base-Base interactions energy: -358.368 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.093 local terms energy: -149.697323 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -430.816898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.816898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.544772 (E_RNA) where: Base-Base interactions energy: -299.989 where: short stacking energy: -128.040 Base-Backbone interact. energy: -2.148 local terms energy: -132.408754 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -30.928 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -403.879658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.879658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.831720 (E_RNA) where: Base-Base interactions energy: -262.805 where: short stacking energy: -127.670 Base-Backbone interact. energy: -0.442 local terms energy: -143.584797 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -38.352 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: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -370.666955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.666955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.740003 (E_RNA) where: Base-Base interactions energy: -255.892 where: short stacking energy: -102.374 Base-Backbone interact. energy: 0.083 local terms energy: -117.930878 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 3.073 (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: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -390.908395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.908395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.365741 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -114.725 Base-Backbone interact. energy: -1.834 local terms energy: -131.036374 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -547.217740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.912685 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.520 local terms energy: -162.084998 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -43.334 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: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -534.203801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.203801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833537 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.096 local terms energy: -166.182648 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -48.731 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: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -515.413547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.413547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.764964 (E_RNA) where: Base-Base interactions energy: -360.525 where: short stacking energy: -141.377 Base-Backbone interact. energy: -1.268 local terms energy: -156.972071 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 3.351 (S_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: 463 Temperature: 1.050000 Total energy: -504.808889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.808889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.699281 (E_RNA) where: Base-Base interactions energy: -348.344 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.323 local terms energy: -161.031886 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -46.610 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -482.400819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.400819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.857697 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.031 local terms energy: -147.707924 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -466.750698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.750698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.472719 (E_RNA) where: Base-Base interactions energy: -321.590 where: short stacking energy: -131.629 Base-Backbone interact. energy: -1.511 local terms energy: -145.371592 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 1.722 (S_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: 463 Temperature: 1.200000 Total energy: -468.623420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.623420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.926857 (E_RNA) where: Base-Base interactions energy: -324.844 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.205 local terms energy: -148.877372 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -423.713315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.713315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.169776 (E_RNA) where: Base-Base interactions energy: -298.570 where: short stacking energy: -127.961 Base-Backbone interact. energy: -0.192 local terms energy: -127.407284 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -392.137554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.137554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.550982 (E_RNA) where: Base-Base interactions energy: -273.542 where: short stacking energy: -115.400 Base-Backbone interact. energy: 1.371 local terms energy: -122.380540 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -390.649720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.649720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.619020 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.275 local terms energy: -123.118978 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -542.381955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139198 (E_RNA) where: Base-Base interactions energy: -373.925 where: short stacking energy: -163.125 Base-Backbone interact. energy: -1.180 local terms energy: -175.034734 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 7.757 (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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -515.214003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.214003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.109059 (E_RNA) where: Base-Base interactions energy: -373.010 where: short stacking energy: -145.490 Base-Backbone interact. energy: 2.168 local terms energy: -150.267384 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -39.208 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: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -518.688104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.688104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.154963 (E_RNA) where: Base-Base interactions energy: -358.782 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.112 local terms energy: -164.260583 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 4.467 (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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -513.348589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.348589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.553421 (E_RNA) where: Base-Base interactions energy: -346.153 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.360 local terms energy: -173.040492 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -49.674 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: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -496.840123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.840123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.773272 (E_RNA) where: Base-Base interactions energy: -350.859 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.413 local terms energy: -152.500990 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 6.933 (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: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -485.380738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.380738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.123609 (E_RNA) where: Base-Base interactions energy: -346.437 where: short stacking energy: -136.964 Base-Backbone interact. energy: -0.081 local terms energy: -140.606119 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 1.743 (S_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: 464 Temperature: 1.200000 Total energy: -463.084054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.084054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.152286 (E_RNA) where: Base-Base interactions energy: -330.035 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.162 local terms energy: -139.955728 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -405.108359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.108359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.875234 (E_RNA) where: Base-Base interactions energy: -284.414 where: short stacking energy: -127.979 Base-Backbone interact. energy: 2.195 local terms energy: -124.655482 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 1.767 (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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -394.064553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.064553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.303901 (E_RNA) where: Base-Base interactions energy: -279.685 where: short stacking energy: -110.825 Base-Backbone interact. energy: 0.378 local terms energy: -115.996895 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -36.634 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -369.117143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.117143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.270286 (E_RNA) where: Base-Base interactions energy: -277.539 where: short stacking energy: -107.323 Base-Backbone interact. energy: -0.664 local terms energy: -94.067737 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -19.038 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -538.892951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.892951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856103 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.377 local terms energy: -169.735451 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 5.963 (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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -535.742466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.742466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382546 (E_RNA) where: Base-Base interactions energy: -379.412 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.160 local terms energy: -160.810418 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 4.640 (S_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: -530.154524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.154524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.392298 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.233 local terms energy: -157.138266 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -38.671 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -511.417709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.417709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.884838 (E_RNA) where: Base-Base interactions energy: -369.541 where: short stacking energy: -158.016 Base-Backbone interact. energy: -1.067 local terms energy: -144.276544 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -44.244 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: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -487.189534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.731416 (E_RNA) where: Base-Base interactions energy: -338.430 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.730 local terms energy: -153.571861 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -46.169 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -467.835741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.835741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.441574 (E_RNA) where: Base-Base interactions energy: -327.534 where: short stacking energy: -137.256 Base-Backbone interact. energy: -0.059 local terms energy: -147.849036 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 7.606 (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: 465 Temperature: 1.200000 Total energy: -461.362421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.362421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.351112 (E_RNA) where: Base-Base interactions energy: -316.804 where: short stacking energy: -134.536 Base-Backbone interact. energy: -0.141 local terms energy: -150.405424 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -42.633 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -406.180318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.180318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.158635 (E_RNA) where: Base-Base interactions energy: -280.363 where: short stacking energy: -120.647 Base-Backbone interact. energy: -1.046 local terms energy: -125.749478 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -33.725 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: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -416.819228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.819228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.374187 (E_RNA) where: Base-Base interactions energy: -293.616 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.179 local terms energy: -125.579279 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -30.805 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: 465 Temperature: 1.350000 Total energy: -347.492198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.492198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.272029 (E_RNA) where: Base-Base interactions energy: -233.473 where: short stacking energy: -96.916 Base-Backbone interact. energy: -0.848 local terms energy: -118.950816 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -539.514211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.514211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503895 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.755 local terms energy: -164.934778 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 3.990 (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: 466 Temperature: 0.950000 Total energy: -536.600588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.600588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.953176 (E_RNA) where: Base-Base interactions energy: -386.725 where: short stacking energy: -152.431 Base-Backbone interact. energy: -1.001 local terms energy: -153.226711 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -45.066 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: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -514.010609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.583622 (E_RNA) where: Base-Base interactions energy: -369.934 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.114 local terms energy: -150.535934 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 6.573 (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: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -518.683325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.683325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.022404 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.206 local terms energy: -147.389785 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -48.270 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -482.981429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.981429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.608082 (E_RNA) where: Base-Base interactions energy: -345.303 where: short stacking energy: -144.259 Base-Backbone interact. energy: -2.343 local terms energy: -142.962405 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -40.735 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: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -473.402547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.402547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.310178 (E_RNA) where: Base-Base interactions energy: -331.564 where: short stacking energy: -138.012 Base-Backbone interact. energy: -0.234 local terms energy: -148.511947 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -41.179 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: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -484.850118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.850118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.410207 (E_RNA) where: Base-Base interactions energy: -339.745 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.570 local terms energy: -149.095273 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -392.594886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.594886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.507679 (E_RNA) where: Base-Base interactions energy: -274.871 where: short stacking energy: -117.245 Base-Backbone interact. energy: -1.167 local terms energy: -117.469310 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -399.139069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.139069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.675550 (E_RNA) where: Base-Base interactions energy: -275.233 where: short stacking energy: -127.127 Base-Backbone interact. energy: 2.236 local terms energy: -130.678877 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -35.799 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -345.900764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.900764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.117152 (E_RNA) where: Base-Base interactions energy: -243.882 where: short stacking energy: -99.619 Base-Backbone interact. energy: -0.564 local terms energy: -102.670968 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -528.069929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.069929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861704 (E_RNA) where: Base-Base interactions energy: -378.946 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.121 local terms energy: -152.794940 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -45.731 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: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -534.935028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.925629 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.168 local terms energy: -154.490071 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -44.386 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -493.584456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.584456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.832769 (E_RNA) where: Base-Base interactions energy: -345.750 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.001 local terms energy: -153.081465 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -45.830 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: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -472.103941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.103941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.153570 (E_RNA) where: Base-Base interactions energy: -334.070 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.132 local terms energy: -144.951594 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -493.993280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.993280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.664854 (E_RNA) where: Base-Base interactions energy: -350.515 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.803 local terms energy: -148.346460 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -46.900 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -473.024774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.024774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.873556 (E_RNA) where: Base-Base interactions energy: -341.982 where: short stacking energy: -130.527 Base-Backbone interact. energy: -0.608 local terms energy: -137.283324 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 6.849 (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: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -462.361736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.361736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.588327 (E_RNA) where: Base-Base interactions energy: -330.072 where: short stacking energy: -128.871 Base-Backbone interact. energy: -0.162 local terms energy: -134.354415 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -36.408 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -409.726370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.726370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.583052 (E_RNA) where: Base-Base interactions energy: -271.317 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.670 local terms energy: -138.596430 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.857 (S_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: -401.252539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.252539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.819194 (E_RNA) where: Base-Base interactions energy: -268.200 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.636 local terms energy: -133.983533 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 1.567 (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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -345.165520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.165520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.710576 (E_RNA) where: Base-Base interactions energy: -241.969 where: short stacking energy: -94.117 Base-Backbone interact. energy: -1.082 local terms energy: -103.659879 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -537.503940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423268 (E_RNA) where: Base-Base interactions energy: -375.955 where: short stacking energy: -162.410 Base-Backbone interact. energy: -2.123 local terms energy: -164.345262 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.477 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -512.366959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.424711 (E_RNA) where: Base-Base interactions energy: -361.842 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.056 local terms energy: -156.526764 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -43.170 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: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -503.101267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.101267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.943363 (E_RNA) where: Base-Base interactions energy: -352.906 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.447 local terms energy: -156.590135 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -48.009 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -482.466979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.466979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.878502 (E_RNA) where: Base-Base interactions energy: -344.084 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.287 local terms energy: -143.507532 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -487.172015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.172015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.064339 (E_RNA) where: Base-Base interactions energy: -346.914 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.311 local terms energy: -146.839197 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -40.305 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: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -476.527615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.527615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.410826 (E_RNA) where: Base-Base interactions energy: -338.732 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.722 local terms energy: -141.956575 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 4.883 (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: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -411.599236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.599236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.937652 (E_RNA) where: Base-Base interactions energy: -279.795 where: short stacking energy: -126.835 Base-Backbone interact. energy: -1.174 local terms energy: -132.968259 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -379.729927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.729927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161228 (E_RNA) where: Base-Base interactions energy: -258.725 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.803 local terms energy: -122.633643 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -379.510654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.510654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.840201 (E_RNA) where: Base-Base interactions energy: -270.721 where: short stacking energy: -107.781 Base-Backbone interact. energy: 1.125 local terms energy: -114.244443 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -14.449 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: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -323.206317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.206317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.360649 (E_RNA) where: Base-Base interactions energy: -226.488 where: short stacking energy: -95.495 Base-Backbone interact. energy: 1.350 local terms energy: -107.222336 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -529.989653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827304 (E_RNA) where: Base-Base interactions energy: -367.526 where: short stacking energy: -156.112 Base-Backbone interact. energy: -1.137 local terms energy: -168.163893 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 6.838 (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: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -540.235315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.235315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511411 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.235 local terms energy: -164.543868 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 6.276 (S_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: 469 Temperature: 1.000000 Total energy: -517.360853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.360853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.938628 (E_RNA) where: Base-Base interactions energy: -367.026 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.665 local terms energy: -153.247484 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -45.142 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: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -506.805688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.805688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.135921 (E_RNA) where: Base-Base interactions energy: -357.295 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.411 local terms energy: -155.429789 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -45.854 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -479.211762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.211762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.007354 (E_RNA) where: Base-Base interactions energy: -348.557 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.128 local terms energy: -138.322854 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 7.796 (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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -408.936986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.936986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.269218 (E_RNA) where: Base-Base interactions energy: -288.959 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.472 local terms energy: -122.838187 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -444.104377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.104377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.202379 (E_RNA) where: Base-Base interactions energy: -312.102 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.127 local terms energy: -135.973362 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -33.394 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -376.873773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.873773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.782641 (E_RNA) where: Base-Base interactions energy: -264.094 where: short stacking energy: -108.930 Base-Backbone interact. energy: -0.254 local terms energy: -115.434789 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -362.147556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.147556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.592890 (E_RNA) where: Base-Base interactions energy: -244.385 where: short stacking energy: -105.418 Base-Backbone interact. energy: -1.441 local terms energy: -123.766882 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -334.843882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.843882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.532042 (E_RNA) where: Base-Base interactions energy: -231.818 where: short stacking energy: -87.053 Base-Backbone interact. energy: 0.244 local terms energy: -105.958285 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 2.688 (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: 470 Temperature: 0.900000 Total energy: -530.729192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.729192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.989071 (E_RNA) where: Base-Base interactions energy: -376.041 where: short stacking energy: -162.215 Base-Backbone interact. energy: -1.134 local terms energy: -160.814615 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -45.615 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -533.696485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.163294 (E_RNA) where: Base-Base interactions energy: -378.774 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.187 local terms energy: -158.202733 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -45.257 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: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -513.858108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.858108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.954222 (E_RNA) where: Base-Base interactions energy: -358.323 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.156 local terms energy: -160.474966 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -484.610571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.610571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.359475 (E_RNA) where: Base-Base interactions energy: -337.088 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.001 local terms energy: -154.270214 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -40.942 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: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -465.773618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.773618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.823831 (E_RNA) where: Base-Base interactions energy: -333.499 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.457 local terms energy: -135.868078 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -395.490281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.490281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.560542 (E_RNA) where: Base-Base interactions energy: -293.837 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.319 local terms energy: -102.403688 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -448.412757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.412757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.090596 (E_RNA) where: Base-Base interactions energy: -306.197 where: short stacking energy: -126.943 Base-Backbone interact. energy: 1.486 local terms energy: -152.380399 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 8.678 (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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -417.861337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.861337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.125632 (E_RNA) where: Base-Base interactions energy: -279.642 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.560 local terms energy: -139.924216 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -379.698528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.698528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.994577 (E_RNA) where: Base-Base interactions energy: -260.380 where: short stacking energy: -110.101 Base-Backbone interact. energy: -1.344 local terms energy: -120.270913 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -27.469 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -329.306266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.306266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.665974 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -96.533 Base-Backbone interact. energy: -1.277 local terms energy: -101.735588 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -19.792 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: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -543.013459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882082 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.639 local terms energy: -168.425012 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.122 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -535.685122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.685122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.899806 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.243 local terms energy: -157.026087 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -42.601 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: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -518.417619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.417619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.517397 (E_RNA) where: Base-Base interactions energy: -355.178 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.329 local terms energy: -168.010580 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -478.362087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.362087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.899458 (E_RNA) where: Base-Base interactions energy: -342.849 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.144 local terms energy: -141.905530 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -37.900 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: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -465.070008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.070008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723994 (E_RNA) where: Base-Base interactions energy: -321.787 where: short stacking energy: -126.480 Base-Backbone interact. energy: 0.088 local terms energy: -147.025252 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -448.332136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.332136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.171441 (E_RNA) where: Base-Base interactions energy: -312.302 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.352 local terms energy: -140.518026 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -389.826616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.826616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580432 (E_RNA) where: Base-Base interactions energy: -261.402 where: short stacking energy: -119.867 Base-Backbone interact. energy: -0.489 local terms energy: -132.689715 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -437.519723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.519723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.708031 (E_RNA) where: Base-Base interactions energy: -311.255 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.190 local terms energy: -133.262402 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -38.121 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -346.840278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.840278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746636 (E_RNA) where: Base-Base interactions energy: -252.505 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.869 local terms energy: -98.373261 where: bonds (distance) C4'-P energy: -2.915 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 4.906 (S_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: 471 Temperature: 1.350000 Total energy: -327.786439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.786439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.602713 (E_RNA) where: Base-Base interactions energy: -233.969 where: short stacking energy: -94.876 Base-Backbone interact. energy: -0.183 local terms energy: -96.451121 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -548.377488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.377488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368139 (E_RNA) where: Base-Base interactions energy: -385.840 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.238 local terms energy: -169.289522 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -45.893 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: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -522.438858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.438858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836689 (E_RNA) where: Base-Base interactions energy: -367.820 where: short stacking energy: -157.794 Base-Backbone interact. energy: 1.349 local terms energy: -162.365689 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -46.961 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: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -515.213130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.213130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.614087 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.049 local terms energy: -150.293930 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -491.066542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.066542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.579408 (E_RNA) where: Base-Base interactions energy: -348.262 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.596 local terms energy: -148.721427 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 6.513 (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: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -472.534599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.534599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.628289 (E_RNA) where: Base-Base interactions energy: -342.443 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.547 local terms energy: -138.638153 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -465.364698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.364698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.290856 (E_RNA) where: Base-Base interactions energy: -324.039 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.338 local terms energy: -143.914043 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 2.926 (S_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: 472 Temperature: 1.200000 Total energy: -451.464189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.464189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.996663 (E_RNA) where: Base-Base interactions energy: -316.026 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.169 local terms energy: -139.801597 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -393.212172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.212172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.742377 (E_RNA) where: Base-Base interactions energy: -277.086 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.038 local terms energy: -118.617775 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -343.888143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.888143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.541624 (E_RNA) where: Base-Base interactions energy: -250.390 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.131 local terms energy: -96.020925 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -14.806 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -344.000486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.000486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.751949 (E_RNA) where: Base-Base interactions energy: -239.839 where: short stacking energy: -85.790 Base-Backbone interact. energy: 0.121 local terms energy: -107.034456 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 2.751 (S_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: -539.630861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.190446 (E_RNA) where: Base-Base interactions energy: -378.267 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.737 local terms energy: -166.186107 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -46.220 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: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -516.452577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.452577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.251546 (E_RNA) where: Base-Base interactions energy: -364.406 where: short stacking energy: -156.460 Base-Backbone interact. energy: -1.346 local terms energy: -153.499754 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -41.551 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: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -497.524503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.652973 (E_RNA) where: Base-Base interactions energy: -343.980 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.160 local terms energy: -160.513484 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 7.128 (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: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -476.834611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.834611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.369798 (E_RNA) where: Base-Base interactions energy: -329.713 where: short stacking energy: -141.656 Base-Backbone interact. energy: -0.223 local terms energy: -150.434122 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -41.717 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: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -497.221556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.221556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.457799 (E_RNA) where: Base-Base interactions energy: -357.237 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.149 local terms energy: -146.071524 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -45.383 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: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -470.494825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.494825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.319247 (E_RNA) where: Base-Base interactions energy: -332.360 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.139 local terms energy: -143.819807 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 5.824 (S_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: 473 Temperature: 1.200000 Total energy: -439.009787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.009787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.613547 (E_RNA) where: Base-Base interactions energy: -308.104 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.100 local terms energy: -138.409191 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -363.518559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.518559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.518239 (E_RNA) where: Base-Base interactions energy: -250.540 where: short stacking energy: -98.040 Base-Backbone interact. energy: 1.004 local terms energy: -125.981697 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -382.973700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.973700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.388600 (E_RNA) where: Base-Base interactions energy: -264.513 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.015 local terms energy: -121.860455 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -365.177024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.177024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.809017 (E_RNA) where: Base-Base interactions energy: -243.153 where: short stacking energy: -99.098 Base-Backbone interact. energy: -1.276 local terms energy: -125.380428 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -545.072269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096609 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -160.296 Base-Backbone interact. energy: -1.065 local terms energy: -168.908152 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -516.784772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.784772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.744137 (E_RNA) where: Base-Base interactions energy: -356.068 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.508 local terms energy: -164.168168 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -49.109 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: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -500.645933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.645933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.985514 (E_RNA) where: Base-Base interactions energy: -349.913 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.930 local terms energy: -157.142502 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -505.206031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.206031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.155289 (E_RNA) where: Base-Base interactions energy: -350.294 where: short stacking energy: -150.752 Base-Backbone interact. energy: 0.956 local terms energy: -159.818217 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -40.773 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: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -487.261037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.261037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.246614 (E_RNA) where: Base-Base interactions energy: -352.041 where: short stacking energy: -152.733 Base-Backbone interact. energy: 0.149 local terms energy: -140.353989 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -41.305 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -469.869368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.869368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.247603 (E_RNA) where: Base-Base interactions energy: -320.089 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.549 local terms energy: -156.609635 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -44.644 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: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -467.819711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.819711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.441882 (E_RNA) where: Base-Base interactions energy: -335.348 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.389 local terms energy: -139.705153 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -373.562462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.562462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.816571 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -118.441 Base-Backbone interact. energy: -1.812 local terms energy: -114.347416 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 4.254 (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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -366.728982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.728982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.637081 (E_RNA) where: Base-Base interactions energy: -267.989 where: short stacking energy: -99.329 Base-Backbone interact. energy: 0.272 local terms energy: -102.920637 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 3.908 (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: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -344.140660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.140660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.686925 (E_RNA) where: Base-Base interactions energy: -244.904 where: short stacking energy: -106.089 Base-Backbone interact. energy: -0.629 local terms energy: -103.154154 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -531.983589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.983589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065229 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.100 local terms energy: -154.217979 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.267 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -532.093390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.093390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838278 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.165 local terms energy: -161.728636 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 3.745 (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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -513.124793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.124793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.357551 (E_RNA) where: Base-Base interactions energy: -369.031 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.039 local terms energy: -151.287780 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -44.661 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: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -512.190433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.190433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025499 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.361 local terms energy: -159.353005 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.486 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: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -475.469391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.469391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.918830 (E_RNA) where: Base-Base interactions energy: -333.140 where: short stacking energy: -135.530 Base-Backbone interact. energy: -0.181 local terms energy: -147.598091 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -448.781497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.781497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.370882 (E_RNA) where: Base-Base interactions energy: -329.954 where: short stacking energy: -143.011 Base-Backbone interact. energy: -0.239 local terms energy: -125.177953 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 6.589 (S_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: 475 Temperature: 1.200000 Total energy: -454.206983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.206983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.621566 (E_RNA) where: Base-Base interactions energy: -318.437 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.158 local terms energy: -143.026659 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -383.296757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.296757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.271928 (E_RNA) where: Base-Base interactions energy: -265.300 where: short stacking energy: -107.255 Base-Backbone interact. energy: 0.369 local terms energy: -121.341755 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -19.887 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: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -373.153581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.153581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.643202 (E_RNA) where: Base-Base interactions energy: -242.930 where: short stacking energy: -98.478 Base-Backbone interact. energy: 0.109 local terms energy: -131.822669 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -29.947 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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -366.825267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.057548 (E_RNA) where: Base-Base interactions energy: -261.121 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.970 local terms energy: -106.966593 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 2.232 (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: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -532.492830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.492830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.303859 (E_RNA) where: Base-Base interactions energy: -374.087 where: short stacking energy: -163.411 Base-Backbone interact. energy: -1.071 local terms energy: -162.146172 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 4.811 (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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -523.094939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.336533 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.087 local terms energy: -165.048344 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -46.411 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -517.819676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.869698 (E_RNA) where: Base-Base interactions energy: -365.334 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.878 local terms energy: -158.657799 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -501.364031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.364031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.582976 (E_RNA) where: Base-Base interactions energy: -345.898 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.861 local terms energy: -158.824548 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -46.667 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -455.777086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.777086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.830461 (E_RNA) where: Base-Base interactions energy: -318.972 where: short stacking energy: -130.634 Base-Backbone interact. energy: -1.050 local terms energy: -141.808176 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -31.124 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: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -449.012972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.012972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.968963 (E_RNA) where: Base-Base interactions energy: -317.523 where: short stacking energy: -138.116 Base-Backbone interact. energy: -0.769 local terms energy: -134.676931 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -37.427 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: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -454.076324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.076324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.435178 (E_RNA) where: Base-Base interactions energy: -322.404 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.660 local terms energy: -138.371127 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -37.832 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -355.122713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.122713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.277102 (E_RNA) where: Base-Base interactions energy: -244.290 where: short stacking energy: -101.860 Base-Backbone interact. energy: -1.008 local terms energy: -112.979581 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -395.587976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.587976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.072752 (E_RNA) where: Base-Base interactions energy: -284.098 where: short stacking energy: -109.168 Base-Backbone interact. energy: -1.663 local terms energy: -111.311535 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -25.200 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -368.784136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.784136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.497991 (E_RNA) where: Base-Base interactions energy: -234.019 where: short stacking energy: -105.472 Base-Backbone interact. energy: -1.249 local terms energy: -136.229553 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 2.714 (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: 477 Temperature: 0.900000 Total energy: -540.950216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.276120 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.408 local terms energy: -173.370200 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -515.628182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.628182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.796924 (E_RNA) where: Base-Base interactions energy: -367.610 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.106 local terms energy: -152.080829 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -45.511 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: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -510.969613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.969613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.268855 (E_RNA) where: Base-Base interactions energy: -357.239 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.676 local terms energy: -159.354586 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -48.060 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: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -498.091554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.091554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.997670 (E_RNA) where: Base-Base interactions energy: -356.553 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.244 local terms energy: -149.201281 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -459.622610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.622610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.047756 (E_RNA) where: Base-Base interactions energy: -332.407 where: short stacking energy: -125.464 Base-Backbone interact. energy: 0.386 local terms energy: -132.026413 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -465.381123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.381123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.586502 (E_RNA) where: Base-Base interactions energy: -326.814 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.057 local terms energy: -143.716114 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 5.205 (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: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -457.269526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.269526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.237991 (E_RNA) where: Base-Base interactions energy: -312.906 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.479 local terms energy: -149.853222 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -40.802 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: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -435.709267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.709267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.228428 (E_RNA) where: Base-Base interactions energy: -303.257 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.462 local terms energy: -138.508837 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -36.431 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: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -358.127985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.127985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.806523 (E_RNA) where: Base-Base interactions energy: -255.700 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.799 local terms energy: -103.306869 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -352.453718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.453718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.407157 (E_RNA) where: Base-Base interactions energy: -244.475 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.452 local terms energy: -110.479828 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 2.953 (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: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -535.092231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.092231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.122685 (E_RNA) where: Base-Base interactions energy: -376.635 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.033 local terms energy: -164.454553 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.384 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: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -528.553340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.553340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.403469 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.206 local terms energy: -157.788940 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -49.234 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: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -511.203773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.203773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.554442 (E_RNA) where: Base-Base interactions energy: -359.012 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.098 local terms energy: -158.444643 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -503.318338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.318338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.659051 (E_RNA) where: Base-Base interactions energy: -354.109 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.702 local terms energy: -155.848798 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -50.443 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: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -492.124585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.124585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.182793 (E_RNA) where: Base-Base interactions energy: -349.411 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.336 local terms energy: -149.436359 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -40.874 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: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -434.943928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.943928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.188828 (E_RNA) where: Base-Base interactions energy: -322.132 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.696 local terms energy: -118.359978 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 6.245 (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: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -456.039355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.039355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.740112 (E_RNA) where: Base-Base interactions energy: -322.727 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.229 local terms energy: -137.783748 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 4.701 (S_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: 478 Temperature: 1.250000 Total energy: -443.947273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.947273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.171619 (E_RNA) where: Base-Base interactions energy: -314.611 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.356 local terms energy: -133.205296 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -28.971 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: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -368.729230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.729230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.443731 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -103.434 Base-Backbone interact. energy: -0.735 local terms energy: -122.087200 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 2.715 (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: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -346.614673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.614673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.993104 (E_RNA) where: Base-Base interactions energy: -243.830 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.749 local terms energy: -104.414400 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -521.258217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.258217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.068078 (E_RNA) where: Base-Base interactions energy: -368.746 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.154 local terms energy: -156.167256 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -529.051471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.051471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924166 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.330 local terms energy: -156.638015 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -514.759617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.759617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.524237 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.054 local terms energy: -160.635531 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -51.229 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -494.314770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.314770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181627 (E_RNA) where: Base-Base interactions energy: -351.732 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.109 local terms energy: -147.339862 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -488.778763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.778763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.630344 (E_RNA) where: Base-Base interactions energy: -325.603 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.172 local terms energy: -167.854831 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -46.731 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: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -435.394640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.394640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.091918 (E_RNA) where: Base-Base interactions energy: -288.699 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.389 local terms energy: -149.003340 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -440.732240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.732240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.901053 (E_RNA) where: Base-Base interactions energy: -310.182 where: short stacking energy: -133.768 Base-Backbone interact. energy: -0.775 local terms energy: -135.944894 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.399 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: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -417.179480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.179480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.121360 (E_RNA) where: Base-Base interactions energy: -315.239 where: short stacking energy: -129.394 Base-Backbone interact. energy: -0.910 local terms energy: -106.971747 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -347.839599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.839599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.019928 (E_RNA) where: Base-Base interactions energy: -233.814 where: short stacking energy: -101.136 Base-Backbone interact. energy: -0.854 local terms energy: -115.351221 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -355.911289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.911289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.890362 (E_RNA) where: Base-Base interactions energy: -242.233 where: short stacking energy: -99.082 Base-Backbone interact. energy: -0.106 local terms energy: -121.550952 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -32.864 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -542.655596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.655596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.378742 (E_RNA) where: Base-Base interactions energy: -379.986 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.804 local terms energy: -167.589483 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -535.114863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.114863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599324 (E_RNA) where: Base-Base interactions energy: -374.971 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.368 local terms energy: -165.260067 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -47.292 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: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -485.949473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.949473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.554202 (E_RNA) where: Base-Base interactions energy: -347.047 where: short stacking energy: -138.107 Base-Backbone interact. energy: -0.155 local terms energy: -144.352844 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -43.370 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: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -507.800927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.800927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.301392 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.290 local terms energy: -158.433153 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.703 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -454.224037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.224037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.428775 (E_RNA) where: Base-Base interactions energy: -319.705 where: short stacking energy: -134.237 Base-Backbone interact. energy: -0.116 local terms energy: -136.607651 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -36.860 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -479.343514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.343514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201562 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -147.421 Base-Backbone interact. energy: -0.457 local terms energy: -157.044872 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -416.465330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.465330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.833601 (E_RNA) where: Base-Base interactions energy: -296.157 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.955 local terms energy: -119.722209 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -431.550221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.550221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.331137 (E_RNA) where: Base-Base interactions energy: -315.555 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.234 local terms energy: -122.542110 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 6.781 (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: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -337.066480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.066480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.574252 (E_RNA) where: Base-Base interactions energy: -250.833 where: short stacking energy: -100.493 Base-Backbone interact. energy: 0.246 local terms energy: -91.986622 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -22.100 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -378.477370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.477370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.883305 (E_RNA) where: Base-Base interactions energy: -266.915 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.092 local terms energy: -113.875464 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -29.491 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -545.611461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.611461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674896 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.941 local terms energy: -163.249604 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 4.063 (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: 481 Temperature: 0.950000 Total energy: -528.732007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.732007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.129260 (E_RNA) where: Base-Base interactions energy: -378.183 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.328 local terms energy: -157.618429 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -45.100 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -500.686299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.686299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.684198 (E_RNA) where: Base-Base interactions energy: -348.982 where: short stacking energy: -152.453 Base-Backbone interact. energy: -1.453 local terms energy: -154.249685 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -502.938667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.938667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.812452 (E_RNA) where: Base-Base interactions energy: -348.386 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.214 local terms energy: -159.212234 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.075 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -458.398940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.398940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.442764 (E_RNA) where: Base-Base interactions energy: -311.015 where: short stacking energy: -129.112 Base-Backbone interact. energy: -0.046 local terms energy: -149.382089 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 2.044 (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: 481 Temperature: 1.150000 Total energy: -470.275963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.275963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.024877 (E_RNA) where: Base-Base interactions energy: -332.231 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.056 local terms energy: -144.738108 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -41.017 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: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -412.300724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.300724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.805564 (E_RNA) where: Base-Base interactions energy: -282.742 where: short stacking energy: -125.254 Base-Backbone interact. energy: -0.028 local terms energy: -131.035535 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -32.685 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -432.928260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.928260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.555014 (E_RNA) where: Base-Base interactions energy: -305.872 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.170 local terms energy: -130.513122 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -31.193 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: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -344.808672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.808672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.496259 (E_RNA) where: Base-Base interactions energy: -233.284 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.675 local terms energy: -112.537119 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -15.293 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: 481 Temperature: 1.350000 Total energy: -380.723096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.723096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.705949 (E_RNA) where: Base-Base interactions energy: -266.798 where: short stacking energy: -110.601 Base-Backbone interact. energy: 1.941 local terms energy: -119.849027 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 3.983 (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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -538.452727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.452727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331873 (E_RNA) where: Base-Base interactions energy: -382.086 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.046 local terms energy: -163.199894 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 6.879 (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: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -526.339879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.113655 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.256 local terms energy: -152.934086 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -43.989 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: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -503.072830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.072830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.077259 (E_RNA) where: Base-Base interactions energy: -362.273 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.752 local terms energy: -145.052261 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -49.154 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: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -484.440834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.440834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.744540 (E_RNA) where: Base-Base interactions energy: -340.059 where: short stacking energy: -138.548 Base-Backbone interact. energy: -0.136 local terms energy: -148.549197 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -478.190895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.190895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.709547 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.338 local terms energy: -151.253774 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -461.081736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.081736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.905919 (E_RNA) where: Base-Base interactions energy: -321.162 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.001 local terms energy: -141.742395 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -421.070519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.070519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.465018 (E_RNA) where: Base-Base interactions energy: -290.347 where: short stacking energy: -115.468 Base-Backbone interact. energy: -1.892 local terms energy: -131.225440 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -34.144 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -398.449664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.449664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.468405 (E_RNA) where: Base-Base interactions energy: -272.505 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.192 local terms energy: -128.771409 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -28.590 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: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -353.608586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.608586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.755125 (E_RNA) where: Base-Base interactions energy: -243.388 where: short stacking energy: -98.155 Base-Backbone interact. energy: 0.659 local terms energy: -113.026041 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -382.701721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.701721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.331003 (E_RNA) where: Base-Base interactions energy: -269.050 where: short stacking energy: -129.697 Base-Backbone interact. energy: 0.367 local terms energy: -117.648066 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 3.629 (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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -535.199719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.199719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337908 (E_RNA) where: Base-Base interactions energy: -372.425 where: short stacking energy: -160.523 Base-Backbone interact. energy: -1.099 local terms energy: -167.814457 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.317 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: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -523.064095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.064095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.461406 (E_RNA) where: Base-Base interactions energy: -361.101 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.272 local terms energy: -168.088098 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -45.986 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -519.725873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.470571 (E_RNA) where: Base-Base interactions energy: -368.075 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.151 local terms energy: -157.244087 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -47.210 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: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -465.275586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.275586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.084516 (E_RNA) where: Base-Base interactions energy: -342.977 where: short stacking energy: -132.011 Base-Backbone interact. energy: -1.251 local terms energy: -126.857144 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -467.788675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.788675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.066296 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -144.061 Base-Backbone interact. energy: -0.673 local terms energy: -150.288777 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 4.278 (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: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -454.515169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.515169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.477381 (E_RNA) where: Base-Base interactions energy: -322.959 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.451 local terms energy: -134.067784 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -34.436 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -445.015314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.015314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.044722 (E_RNA) where: Base-Base interactions energy: -311.981 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.169 local terms energy: -134.894465 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -405.631332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.631332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.449847 (E_RNA) where: Base-Base interactions energy: -289.042 where: short stacking energy: -133.322 Base-Backbone interact. energy: -1.536 local terms energy: -121.872399 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -37.761 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: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -389.394168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.394168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.244007 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -108.386 Base-Backbone interact. energy: -1.571 local terms energy: -123.731970 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.850 (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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -394.200104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.368285 (E_RNA) where: Base-Base interactions energy: -259.577 where: short stacking energy: -112.996 Base-Backbone interact. energy: -0.183 local terms energy: -137.608329 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 3.168 (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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -541.329779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.329779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.533261 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -160.492 Base-Backbone interact. energy: 0.226 local terms energy: -166.514326 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -533.517578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.517578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219983 (E_RNA) where: Base-Base interactions energy: -378.053 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.002 local terms energy: -160.165664 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -44.181 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: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -536.202427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.202427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.884158 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.223 local terms energy: -166.895439 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -46.257 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: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -480.189407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.189407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.857809 (E_RNA) where: Base-Base interactions energy: -345.311 where: short stacking energy: -145.748 Base-Backbone interact. energy: -0.040 local terms energy: -139.506965 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 4.668 (S_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: 484 Temperature: 1.100000 Total energy: -472.044371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.044371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.600004 (E_RNA) where: Base-Base interactions energy: -329.120 where: short stacking energy: -137.718 Base-Backbone interact. energy: -0.026 local terms energy: -147.453931 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -462.654113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.654113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.398392 (E_RNA) where: Base-Base interactions energy: -321.304 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.158 local terms energy: -142.936346 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 1.744 (S_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: 484 Temperature: 1.200000 Total energy: -429.653134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.653134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.840207 (E_RNA) where: Base-Base interactions energy: -291.111 where: short stacking energy: -126.580 Base-Backbone interact. energy: -1.384 local terms energy: -138.344754 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -423.957118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.957118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.950392 (E_RNA) where: Base-Base interactions energy: -296.607 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.579 local terms energy: -131.765036 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -34.429 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -371.240767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.240767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.087741 (E_RNA) where: Base-Base interactions energy: -262.164 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.250 local terms energy: -111.673281 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -359.021021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.021021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472506 (E_RNA) where: Base-Base interactions energy: -253.045 where: short stacking energy: -107.509 Base-Backbone interact. energy: -2.392 local terms energy: -108.034809 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -26.148 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -541.976241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.976241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644012 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.561 local terms energy: -163.570190 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -534.390739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.390739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.682725 (E_RNA) where: Base-Base interactions energy: -372.027 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.427 local terms energy: -167.228367 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.829 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: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -533.032549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.032549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135740 (E_RNA) where: Base-Base interactions energy: -372.829 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.006 local terms energy: -166.300722 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -46.034 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -489.458177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.458177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.154050 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -139.982 Base-Backbone interact. energy: 0.294 local terms energy: -137.876642 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 4.696 (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: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -460.673897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.673897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.328003 (E_RNA) where: Base-Base interactions energy: -311.380 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.173 local terms energy: -154.774639 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -41.217 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -471.872527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.872527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.316185 (E_RNA) where: Base-Base interactions energy: -327.135 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.111 local terms energy: -147.069592 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -444.893563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.893563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.097054 (E_RNA) where: Base-Base interactions energy: -309.976 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.164 local terms energy: -136.956923 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -38.089 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: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -424.062579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.062579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.239581 (E_RNA) where: Base-Base interactions energy: -295.236 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.849 local terms energy: -133.154443 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -35.138 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: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -390.060019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.060019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.730208 (E_RNA) where: Base-Base interactions energy: -256.804 where: short stacking energy: -112.747 Base-Backbone interact. energy: -0.434 local terms energy: -136.493046 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -34.622 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -388.487585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.487585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.111931 (E_RNA) where: Base-Base interactions energy: -269.448 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.394 local terms energy: -120.270334 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 1.624 (S_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: 486 Temperature: 0.900000 Total energy: -544.077908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.077908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667264 (E_RNA) where: Base-Base interactions energy: -385.122 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.140 local terms energy: -165.406134 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -534.337835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.642696 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -159.062 Base-Backbone interact. energy: 0.067 local terms energy: -161.885052 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -46.724 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -526.506785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.506785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.008873 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.888 local terms energy: -167.921409 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.169 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: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -483.431764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.431764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.674890 (E_RNA) where: Base-Base interactions energy: -337.415 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.076 local terms energy: -153.183674 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -46.042 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: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -484.877489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.877489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.238603 (E_RNA) where: Base-Base interactions energy: -332.027 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.209 local terms energy: -155.003141 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -39.323 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: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -458.495408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.495408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.608358 (E_RNA) where: Base-Base interactions energy: -323.268 where: short stacking energy: -129.120 Base-Backbone interact. energy: -0.218 local terms energy: -142.122447 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -34.524 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -436.295487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.295487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.116978 (E_RNA) where: Base-Base interactions energy: -303.266 where: short stacking energy: -122.592 Base-Backbone interact. energy: -1.160 local terms energy: -133.691154 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -29.577 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: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -412.798645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.798645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.859851 (E_RNA) where: Base-Base interactions energy: -284.319 where: short stacking energy: -116.694 Base-Backbone interact. energy: 2.058 local terms energy: -133.598503 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -407.210956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.210956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.331620 (E_RNA) where: Base-Base interactions energy: -307.520 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.466 local terms energy: -104.346038 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -37.738 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: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -375.245731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.245731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.934639 (E_RNA) where: Base-Base interactions energy: -268.745 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.450 local terms energy: -116.739588 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 10.689 (S_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: 487 Temperature: 0.900000 Total energy: -540.446012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.446012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.763878 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.639 local terms energy: -159.376799 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 3.318 (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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -537.132368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.132368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.248635 (E_RNA) where: Base-Base interactions energy: -373.917 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.859 local terms energy: -167.473366 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -46.054 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: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -525.225021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.225021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.457205 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.766 local terms energy: -159.328327 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 5.232 (S_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: 487 Temperature: 1.050000 Total energy: -491.827810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.827810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.720781 (E_RNA) where: Base-Base interactions energy: -334.917 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.733 local terms energy: -159.071594 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -43.784 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: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -467.305580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.305580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.164830 (E_RNA) where: Base-Base interactions energy: -338.357 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.124 local terms energy: -134.683975 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -37.011 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: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -457.587515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.587515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.424012 (E_RNA) where: Base-Base interactions energy: -323.421 where: short stacking energy: -133.084 Base-Backbone interact. energy: 2.276 local terms energy: -143.279562 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -36.633 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -457.403206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.403206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.500067 (E_RNA) where: Base-Base interactions energy: -331.997 where: short stacking energy: -131.590 Base-Backbone interact. energy: -0.650 local terms energy: -132.852738 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -412.115940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.115940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.422742 (E_RNA) where: Base-Base interactions energy: -294.052 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.470 local terms energy: -119.900703 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -425.507487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.507487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.757163 (E_RNA) where: Base-Base interactions energy: -299.601 where: short stacking energy: -131.684 Base-Backbone interact. energy: 4.648 local terms energy: -136.804247 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -36.296 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: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -363.805820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.805820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.811661 (E_RNA) where: Base-Base interactions energy: -263.545 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.930 local terms energy: -100.336565 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -539.215467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.215467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.681236 (E_RNA) where: Base-Base interactions energy: -383.854 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.198 local terms energy: -160.629279 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -44.760 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -536.397197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.397197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.986893 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.548 local terms energy: -153.311153 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 4.590 (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: 488 Temperature: 1.000000 Total energy: -486.586553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.586553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.688376 (E_RNA) where: Base-Base interactions energy: -330.359 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.878 local terms energy: -157.451082 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -498.789959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.789959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.416258 (E_RNA) where: Base-Base interactions energy: -364.992 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.116 local terms energy: -137.308034 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 3.626 (S_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: 488 Temperature: 1.100000 Total energy: -472.008975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.008975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.515255 (E_RNA) where: Base-Base interactions energy: -323.990 where: short stacking energy: -122.290 Base-Backbone interact. energy: -1.558 local terms energy: -151.967332 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -38.899 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: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -449.921745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.921745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.499581 (E_RNA) where: Base-Base interactions energy: -317.218 where: short stacking energy: -131.066 Base-Backbone interact. energy: -0.768 local terms energy: -137.514157 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -32.465 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: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -430.798329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.798329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.109955 (E_RNA) where: Base-Base interactions energy: -313.042 where: short stacking energy: -126.036 Base-Backbone interact. energy: 2.010 local terms energy: -126.077845 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -401.609088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.609088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.286884 (E_RNA) where: Base-Base interactions energy: -302.742 where: short stacking energy: -108.064 Base-Backbone interact. energy: 1.572 local terms energy: -108.116275 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -23.762 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -429.255361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.255361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.945664 (E_RNA) where: Base-Base interactions energy: -313.365 where: short stacking energy: -137.510 Base-Backbone interact. energy: -0.732 local terms energy: -122.848947 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -38.308 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: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -375.865609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.865609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.445466 (E_RNA) where: Base-Base interactions energy: -269.513 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.898 local terms energy: -113.034509 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -533.113045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.113045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.542734 (E_RNA) where: Base-Base interactions energy: -386.382 where: short stacking energy: -156.744 Base-Backbone interact. energy: 0.297 local terms energy: -154.456838 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -45.470 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: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -504.432932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.781265 (E_RNA) where: Base-Base interactions energy: -346.407 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.141 local terms energy: -160.233816 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 2.348 (S_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: 489 Temperature: 1.000000 Total energy: -515.451205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.451205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.298315 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.052 local terms energy: -154.439391 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 5.847 (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: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -505.880501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.880501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.904165 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.120 local terms energy: -159.196007 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -493.700525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.700525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007905 (E_RNA) where: Base-Base interactions energy: -342.788 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.357 local terms energy: -157.862590 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -451.814285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.814285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.673126 (E_RNA) where: Base-Base interactions energy: -325.100 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.291 local terms energy: -130.282572 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -33.588 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: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -444.346195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.346195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.067394 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -134.579 Base-Backbone interact. energy: 0.544 local terms energy: -131.006047 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -447.145462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.145462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.929254 (E_RNA) where: Base-Base interactions energy: -312.157 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.631 local terms energy: -141.141256 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -414.905697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.905697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.107677 (E_RNA) where: Base-Base interactions energy: -288.708 where: short stacking energy: -115.259 Base-Backbone interact. energy: -0.144 local terms energy: -130.255195 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -31.675 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: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -371.839434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.839434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.703503 (E_RNA) where: Base-Base interactions energy: -251.139 where: short stacking energy: -105.139 Base-Backbone interact. energy: -0.649 local terms energy: -122.915303 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -25.280 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: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -528.768400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.768400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.173184 (E_RNA) where: Base-Base interactions energy: -366.000 where: short stacking energy: -153.321 Base-Backbone interact. energy: -1.522 local terms energy: -164.650801 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 3.405 (S_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: 490 Temperature: 0.950000 Total energy: -518.714796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.714796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850947 (E_RNA) where: Base-Base interactions energy: -371.611 where: short stacking energy: -139.746 Base-Backbone interact. energy: -0.731 local terms energy: -152.508906 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -520.412726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.412726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.717396 (E_RNA) where: Base-Base interactions energy: -374.170 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.423 local terms energy: -151.123897 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -45.308 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -483.128579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.128579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.532210 (E_RNA) where: Base-Base interactions energy: -348.949 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.004 local terms energy: -141.578887 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -42.386 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -495.358177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.273623 (E_RNA) where: Base-Base interactions energy: -354.872 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.498 local terms energy: -144.903938 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -462.042688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.042688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.435692 (E_RNA) where: Base-Base interactions energy: -330.849 where: short stacking energy: -128.444 Base-Backbone interact. energy: 2.310 local terms energy: -138.896803 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -465.572863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.572863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.037243 (E_RNA) where: Base-Base interactions energy: -328.771 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.420 local terms energy: -143.846271 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -418.251082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.251082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.298689 (E_RNA) where: Base-Base interactions energy: -287.127 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.978 local terms energy: -131.193252 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -424.662399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.662399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.684912 (E_RNA) where: Base-Base interactions energy: -293.814 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.149 local terms energy: -132.722263 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -35.832 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: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -336.306441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.306441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.238850 (E_RNA) where: Base-Base interactions energy: -230.740 where: short stacking energy: -85.791 Base-Backbone interact. energy: -1.702 local terms energy: -106.797022 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 2.932 (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: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -520.923020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.923020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.958790 (E_RNA) where: Base-Base interactions energy: -367.087 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.428 local terms energy: -155.443111 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -523.488090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.488090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.099801 (E_RNA) where: Base-Base interactions energy: -377.067 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.147 local terms energy: -151.885554 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 5.612 (S_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: 491 Temperature: 1.000000 Total energy: -517.939086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.939086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.469935 (E_RNA) where: Base-Base interactions energy: -366.587 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.829 local terms energy: -157.053625 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -44.982 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -498.718474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.718474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412979 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -142.264 Base-Backbone interact. energy: -1.911 local terms energy: -150.619447 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -42.090 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: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -458.676371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.676371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.894966 (E_RNA) where: Base-Base interactions energy: -317.870 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.685 local terms energy: -146.339572 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -34.977 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: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -475.574581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.574581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.369631 (E_RNA) where: Base-Base interactions energy: -340.959 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.125 local terms energy: -138.285965 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 3.795 (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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -452.469703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.469703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.417439 (E_RNA) where: Base-Base interactions energy: -323.067 where: short stacking energy: -138.245 Base-Backbone interact. energy: -1.074 local terms energy: -132.276309 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -41.707 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: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -428.262412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.262412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.491614 (E_RNA) where: Base-Base interactions energy: -299.314 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.870 local terms energy: -134.308165 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 6.229 (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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -395.949873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.949873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.488398 (E_RNA) where: Base-Base interactions energy: -269.136 where: short stacking energy: -124.925 Base-Backbone interact. energy: -0.400 local terms energy: -128.951908 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -34.356 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -342.598656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.598656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.922310 (E_RNA) where: Base-Base interactions energy: -246.489 where: short stacking energy: -105.081 Base-Backbone interact. energy: 0.667 local terms energy: -101.099934 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 4.324 (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: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -531.752922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.752922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987376 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.726 local terms energy: -149.435431 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 1.234 (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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -541.528206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.528206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379401 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.365 local terms energy: -160.353420 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -42.457 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: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -527.598833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.598833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572647 (E_RNA) where: Base-Base interactions energy: -362.588 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.170 local terms energy: -168.814381 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -51.429 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -514.418335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.418335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.127633 (E_RNA) where: Base-Base interactions energy: -373.726 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.713 local terms energy: -145.688992 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -46.088 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: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -481.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.209303 (E_RNA) where: Base-Base interactions energy: -332.794 where: short stacking energy: -138.727 Base-Backbone interact. energy: -0.162 local terms energy: -155.253377 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -40.959 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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -456.687734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.687734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.943859 (E_RNA) where: Base-Base interactions energy: -328.533 where: short stacking energy: -134.962 Base-Backbone interact. energy: -0.412 local terms energy: -132.998757 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -36.004 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: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -440.466153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.466153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.236002 (E_RNA) where: Base-Base interactions energy: -308.695 where: short stacking energy: -134.881 Base-Backbone interact. energy: -1.051 local terms energy: -137.490431 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -34.983 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: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -401.458599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.458599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.179077 (E_RNA) where: Base-Base interactions energy: -275.017 where: short stacking energy: -124.562 Base-Backbone interact. energy: 0.623 local terms energy: -131.785047 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 4.720 (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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -412.963332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.963332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.155965 (E_RNA) where: Base-Base interactions energy: -308.711 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.718 local terms energy: -111.726213 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -30.511 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -353.726680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.726680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.662790 (E_RNA) where: Base-Base interactions energy: -250.735 where: short stacking energy: -102.376 Base-Backbone interact. energy: -0.188 local terms energy: -107.739825 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -534.257624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.257624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.205245 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.698 local terms energy: -149.925918 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -43.214 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -538.618997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.618997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.636445 (E_RNA) where: Base-Base interactions energy: -391.524 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.340 local terms energy: -150.771845 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 4.017 (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: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -524.617289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.617289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.100148 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.239 local terms energy: -148.494685 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 4.483 (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: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -508.500374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.500374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.349963 (E_RNA) where: Base-Base interactions energy: -364.559 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.231 local terms energy: -148.559293 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 4.850 (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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -495.747696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.747696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839063 (E_RNA) where: Base-Base interactions energy: -336.060 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.101 local terms energy: -166.677389 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -46.208 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: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -468.705891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.705891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.166450 (E_RNA) where: Base-Base interactions energy: -328.508 where: short stacking energy: -134.971 Base-Backbone interact. energy: -1.776 local terms energy: -139.882970 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -37.887 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -456.815692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.815692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.985574 (E_RNA) where: Base-Base interactions energy: -330.959 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.303 local terms energy: -131.723393 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -35.459 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: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -430.000606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.000606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.584455 (E_RNA) where: Base-Base interactions energy: -298.472 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.668 local terms energy: -137.444069 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -44.665 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: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -389.527266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.402045 (E_RNA) where: Base-Base interactions energy: -275.678 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.246 local terms energy: -116.477174 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 2.875 (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: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -369.651886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.651886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.536434 (E_RNA) where: Base-Base interactions energy: -250.112 where: short stacking energy: -98.388 Base-Backbone interact. energy: -1.596 local terms energy: -120.828204 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -24.783 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: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -542.895745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.895745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282110 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.503 local terms energy: -171.458094 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -48.555 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: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -534.715211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.715211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.947753 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.393 local terms energy: -157.895236 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -43.682 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: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -486.659204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.659204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.042049 (E_RNA) where: Base-Base interactions energy: -338.942 where: short stacking energy: -147.832 Base-Backbone interact. energy: 0.220 local terms energy: -153.319879 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -511.348520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.348520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.120486 (E_RNA) where: Base-Base interactions energy: -363.946 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.488 local terms energy: -153.686873 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -44.160 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: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -481.825322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.825322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.165552 (E_RNA) where: Base-Base interactions energy: -348.855 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.388 local terms energy: -138.922922 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -43.455 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -434.368240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.368240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.680629 (E_RNA) where: Base-Base interactions energy: -297.997 where: short stacking energy: -129.742 Base-Backbone interact. energy: -0.984 local terms energy: -137.699474 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -468.360203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.360203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.181737 (E_RNA) where: Base-Base interactions energy: -321.005 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.133 local terms energy: -153.043360 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -441.896186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.896186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.225609 (E_RNA) where: Base-Base interactions energy: -315.808 where: short stacking energy: -143.036 Base-Backbone interact. energy: -1.282 local terms energy: -126.135504 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -406.435572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.435572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.625936 (E_RNA) where: Base-Base interactions energy: -291.663 where: short stacking energy: -117.473 Base-Backbone interact. energy: 0.064 local terms energy: -120.027029 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -33.972 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: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -329.545401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.545401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.087879 (E_RNA) where: Base-Base interactions energy: -218.139 where: short stacking energy: -88.102 Base-Backbone interact. energy: -0.420 local terms energy: -114.528182 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -11.058 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: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -538.772907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.772907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.162983 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.174 local terms energy: -162.277477 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -43.097 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: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -509.979345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.979345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.677772 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.102 local terms energy: -157.426096 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 5.698 (S_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: 495 Temperature: 1.000000 Total energy: -524.214953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.214953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.989395 (E_RNA) where: Base-Base interactions energy: -370.421 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.513 local terms energy: -160.055346 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -45.539 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: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -507.922536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.922536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.911331 (E_RNA) where: Base-Base interactions energy: -370.385 where: short stacking energy: -164.641 Base-Backbone interact. energy: -1.021 local terms energy: -142.505322 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -43.978 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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -477.108144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.601098 (E_RNA) where: Base-Base interactions energy: -337.306 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.017 local terms energy: -147.278055 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 7.493 (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: 495 Temperature: 1.150000 Total energy: -475.229230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.229230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.782823 (E_RNA) where: Base-Base interactions energy: -328.961 where: short stacking energy: -145.808 Base-Backbone interact. energy: -1.032 local terms energy: -150.789576 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -437.361469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.361469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.729901 (E_RNA) where: Base-Base interactions energy: -311.948 where: short stacking energy: -117.643 Base-Backbone interact. energy: -0.706 local terms energy: -127.076605 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -31.708 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: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -462.284772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.284772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.752960 (E_RNA) where: Base-Base interactions energy: -324.738 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.191 local terms energy: -141.823948 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -41.344 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: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -407.054715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.054715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.937272 (E_RNA) where: Base-Base interactions energy: -289.556 where: short stacking energy: -126.342 Base-Backbone interact. energy: 0.181 local terms energy: -124.561837 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 6.883 (S_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: 495 Temperature: 1.350000 Total energy: -345.970019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.970019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.309807 (E_RNA) where: Base-Base interactions energy: -251.761 where: short stacking energy: -102.514 Base-Backbone interact. energy: -0.517 local terms energy: -99.032487 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -20.557 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: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -543.241770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.241770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007088 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.104 local terms energy: -165.103686 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -46.543 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -520.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.373539 (E_RNA) where: Base-Base interactions energy: -366.483 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.242 local terms energy: -159.648215 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -520.195254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.195254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298285 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.662 local terms energy: -153.928661 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -488.899068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.899068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.673251 (E_RNA) where: Base-Base interactions energy: -343.139 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.113 local terms energy: -152.421668 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -41.191 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: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -481.860919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.860919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.861037 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.203 local terms energy: -145.309687 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -38.975 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: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -479.125536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.125536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.037804 (E_RNA) where: Base-Base interactions energy: -344.665 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.039 local terms energy: -140.334525 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -442.959191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.959191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.051740 (E_RNA) where: Base-Base interactions energy: -325.085 where: short stacking energy: -125.850 Base-Backbone interact. energy: 3.273 local terms energy: -125.239662 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -37.144 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: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -436.818834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.818834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.484344 (E_RNA) where: Base-Base interactions energy: -310.932 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.377 local terms energy: -130.175051 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -33.453 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: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -390.618847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.618847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.721677 (E_RNA) where: Base-Base interactions energy: -273.399 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.480 local terms energy: -120.842131 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -24.963 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: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -346.449476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.449476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.197641 (E_RNA) where: Base-Base interactions energy: -247.216 where: short stacking energy: -96.005 Base-Backbone interact. energy: -1.101 local terms energy: -100.880386 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -533.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.657435 (E_RNA) where: Base-Base interactions energy: -375.435 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.390 local terms energy: -164.832106 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 7.349 (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: 497 Temperature: 0.950000 Total energy: -515.543537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.543537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.700058 (E_RNA) where: Base-Base interactions energy: -359.782 where: short stacking energy: -150.960 Base-Backbone interact. energy: -1.106 local terms energy: -158.812866 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -504.467424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.467424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.221729 (E_RNA) where: Base-Base interactions energy: -359.405 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.030 local terms energy: -149.787409 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -41.404 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: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -486.071005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.936841 (E_RNA) where: Base-Base interactions energy: -344.576 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.181 local terms energy: -146.180443 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -37.011 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: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -509.434365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.434365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.004234 (E_RNA) where: Base-Base interactions energy: -378.570 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.475 local terms energy: -134.959439 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -466.596259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.267732 (E_RNA) where: Base-Base interactions energy: -329.263 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.136 local terms energy: -144.868133 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 7.671 (S_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: 497 Temperature: 1.200000 Total energy: -466.736512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.736512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.632467 (E_RNA) where: Base-Base interactions energy: -343.910 where: short stacking energy: -144.291 Base-Backbone interact. energy: 0.162 local terms energy: -128.883740 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -435.201548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.201548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.205318 (E_RNA) where: Base-Base interactions energy: -301.123 where: short stacking energy: -115.660 Base-Backbone interact. energy: 0.116 local terms energy: -137.198583 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -381.860515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.860515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.150809 (E_RNA) where: Base-Base interactions energy: -259.166 where: short stacking energy: -115.121 Base-Backbone interact. energy: -0.095 local terms energy: -125.889642 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -33.623 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: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -356.304379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.304379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.633459 (E_RNA) where: Base-Base interactions energy: -240.245 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.480 local terms energy: -119.908064 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -29.980 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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -547.952021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.952021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186098 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.158 local terms energy: -160.704726 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 6.234 (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: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -515.722218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.722218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.704087 (E_RNA) where: Base-Base interactions energy: -369.787 where: short stacking energy: -149.281 Base-Backbone interact. energy: 5.573 local terms energy: -156.490607 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 4.982 (S_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: 498 Temperature: 1.000000 Total energy: -510.058629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.058629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.279256 (E_RNA) where: Base-Base interactions energy: -353.567 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.320 local terms energy: -161.392655 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -41.025 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: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -512.006743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.006743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.760148 (E_RNA) where: Base-Base interactions energy: -364.731 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.134 local terms energy: -153.894601 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -41.670 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: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -495.605461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.605461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.720937 (E_RNA) where: Base-Base interactions energy: -363.175 where: short stacking energy: -134.071 Base-Backbone interact. energy: -0.347 local terms energy: -136.198945 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -35.763 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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -469.242679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.242679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.037876 (E_RNA) where: Base-Base interactions energy: -334.829 where: short stacking energy: -135.516 Base-Backbone interact. energy: -0.531 local terms energy: -141.676950 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 7.795 (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: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -458.961588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.961588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.750438 (E_RNA) where: Base-Base interactions energy: -324.308 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.185 local terms energy: -139.257626 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -407.810424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.810424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.711181 (E_RNA) where: Base-Base interactions energy: -287.240 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.867 local terms energy: -122.604161 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -386.383444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.383444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.915184 (E_RNA) where: Base-Base interactions energy: -275.273 where: short stacking energy: -106.460 Base-Backbone interact. energy: -0.628 local terms energy: -112.014222 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -24.625 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: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -352.675343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.675343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.845992 (E_RNA) where: Base-Base interactions energy: -249.125 where: short stacking energy: -88.993 Base-Backbone interact. energy: -0.228 local terms energy: -106.492347 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -548.129102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.790302 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.155 local terms energy: -171.338892 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -49.856 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: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -519.595824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.595824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.854801 (E_RNA) where: Base-Base interactions energy: -367.572 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.236 local terms energy: -157.047619 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -510.898702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.898702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668896 (E_RNA) where: Base-Base interactions energy: -364.052 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.527 local terms energy: -152.089766 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -42.836 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: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -525.790248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.790248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.258010 (E_RNA) where: Base-Base interactions energy: -359.411 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.127 local terms energy: -171.720148 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -495.243381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.243381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.162810 (E_RNA) where: Base-Base interactions energy: -355.837 where: short stacking energy: -146.790 Base-Backbone interact. energy: -0.380 local terms energy: -142.945888 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -36.864 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: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -473.014315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.014315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.326523 (E_RNA) where: Base-Base interactions energy: -331.581 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.122 local terms energy: -147.623335 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -418.163909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.163909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.844819 (E_RNA) where: Base-Base interactions energy: -278.448 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.119 local terms energy: -142.278479 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -402.519933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.519933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.794420 (E_RNA) where: Base-Base interactions energy: -265.602 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.298 local terms energy: -139.895394 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 3.274 (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: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -399.892179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.892179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.666429 (E_RNA) where: Base-Base interactions energy: -278.760 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.461 local terms energy: -122.445149 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 1.774 (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: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -368.694606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.694606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.683035 (E_RNA) where: Base-Base interactions energy: -251.254 where: short stacking energy: -102.051 Base-Backbone interact. energy: -0.989 local terms energy: -117.440243 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -553.790819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.790819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.997308 (E_RNA) where: Base-Base interactions energy: -387.527 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.619 local terms energy: -171.850830 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.657 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: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -517.424233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.424233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.400768 (E_RNA) where: Base-Base interactions energy: -363.903 where: short stacking energy: -161.934 Base-Backbone interact. energy: -1.042 local terms energy: -158.455928 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 5.977 (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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -504.820703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.820703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.633834 (E_RNA) where: Base-Base interactions energy: -358.372 where: short stacking energy: -152.366 Base-Backbone interact. energy: 1.486 local terms energy: -151.747683 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 3.813 (S_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: 500 Temperature: 1.050000 Total energy: -490.762017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.762017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.737876 (E_RNA) where: Base-Base interactions energy: -348.263 where: short stacking energy: -141.216 Base-Backbone interact. energy: -1.474 local terms energy: -148.001011 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -485.352981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.655513 (E_RNA) where: Base-Base interactions energy: -346.048 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.311 local terms energy: -143.296056 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -43.784 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: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -466.532191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.532191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.087942 (E_RNA) where: Base-Base interactions energy: -334.707 where: short stacking energy: -135.652 Base-Backbone interact. energy: 0.244 local terms energy: -136.624849 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 4.556 (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: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -448.113561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.113561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.723644 (E_RNA) where: Base-Base interactions energy: -300.225 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.294 local terms energy: -154.204205 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -37.424 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: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -413.812434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.812434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.489503 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -121.883 Base-Backbone interact. energy: -0.313 local terms energy: -136.090800 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -418.495589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.495589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.702186 (E_RNA) where: Base-Base interactions energy: -290.923 where: short stacking energy: -117.869 Base-Backbone interact. energy: -1.082 local terms energy: -128.697487 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -356.588979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.588979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.615096 (E_RNA) where: Base-Base interactions energy: -245.647 where: short stacking energy: -102.930 Base-Backbone interact. energy: -1.172 local terms energy: -112.796178 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 3.026 (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/qt45-98039e7f_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE