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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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/VK_QT45-58c48a64/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VK_QT45-58c48a64/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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -385.795324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.795324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.468159 (E_RNA) where: Base-Base interactions energy: -262.296 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.743 local terms energy: -126.428610 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 3.673 (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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -344.873964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.873964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.577323 (E_RNA) where: Base-Base interactions energy: -236.591 where: short stacking energy: -106.125 Base-Backbone interact. energy: 0.948 local terms energy: -117.934368 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 8.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -377.733463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.733463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.904587 (E_RNA) where: Base-Base interactions energy: -256.251 where: short stacking energy: -108.237 Base-Backbone interact. energy: 0.650 local terms energy: -124.303332 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -26.455 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: 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -338.479708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.479708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.469384 (E_RNA) where: Base-Base interactions energy: -240.605 where: short stacking energy: -97.122 Base-Backbone interact. energy: -0.038 local terms energy: -106.826002 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -430.353381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.353381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.592405 (E_RNA) where: Base-Base interactions energy: -298.127 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.444 local terms energy: -135.021284 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -311.371290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.371290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.648451 (E_RNA) where: Base-Base interactions energy: -228.937 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.554 local terms energy: -91.157203 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 9.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -421.269441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.269441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.258064 (E_RNA) where: Base-Base interactions energy: -294.606 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.136 local terms energy: -132.516180 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -37.183 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: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -441.421032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.421032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.743056 (E_RNA) where: Base-Base interactions energy: -301.186 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.496 local terms energy: -145.061845 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -377.056285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.056285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.309558 (E_RNA) where: Base-Base interactions energy: -273.851 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.430 local terms energy: -105.028131 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -309.089562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.089562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.530668 (E_RNA) where: Base-Base interactions energy: -201.896 where: short stacking energy: -80.791 Base-Backbone interact. energy: -1.071 local terms energy: -113.563012 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -437.358637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.358637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.896741 (E_RNA) where: Base-Base interactions energy: -290.028 where: short stacking energy: -129.576 Base-Backbone interact. energy: 2.049 local terms energy: -150.917042 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -29.977 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: 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: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -477.036783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.711316 (E_RNA) where: Base-Base interactions energy: -335.792 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.983 local terms energy: -145.936389 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -423.612839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.612839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.675537 (E_RNA) where: Base-Base interactions energy: -295.878 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.186 local terms energy: -131.611488 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -38.718 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: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -409.729864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.729864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.681032 (E_RNA) where: Base-Base interactions energy: -286.464 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.795 local terms energy: -126.422603 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -24.723 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: 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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -358.921006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.921006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.178840 (E_RNA) where: Base-Base interactions energy: -249.056 where: short stacking energy: -101.452 Base-Backbone interact. energy: -1.213 local terms energy: -111.909449 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -21.262 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: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -295.542374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.542374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.025559 (E_RNA) where: Base-Base interactions energy: -209.649 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.825 local terms energy: -89.551768 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -13.226 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: 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -448.095934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.095934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.653017 (E_RNA) where: Base-Base interactions energy: -307.517 where: short stacking energy: -130.063 Base-Backbone interact. energy: -2.658 local terms energy: -139.477600 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 1.557 (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: 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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -489.850640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.850640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.024610 (E_RNA) where: Base-Base interactions energy: -341.173 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.094 local terms energy: -154.756926 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -43.924 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: 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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -425.355322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.355322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.691160 (E_RNA) where: Base-Base interactions energy: -308.526 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.360 local terms energy: -120.805475 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -37.892 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: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -421.340155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.340155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.410198 (E_RNA) where: Base-Base interactions energy: -300.924 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.159 local terms energy: -124.327382 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -400.406182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.406182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.977431 (E_RNA) where: Base-Base interactions energy: -291.866 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.347 local terms energy: -110.765231 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -290.910923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.910923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.780596 (E_RNA) where: Base-Base interactions energy: -202.407 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.334 local terms energy: -97.039423 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -452.427196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.427196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.161406 (E_RNA) where: Base-Base interactions energy: -302.046 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.751 local terms energy: -151.364904 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -512.948760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.948760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.477714 (E_RNA) where: Base-Base interactions energy: -366.370 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.633 local terms energy: -151.475132 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -447.453998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.453998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.933821 (E_RNA) where: Base-Base interactions energy: -310.142 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.483 local terms energy: -137.308433 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -402.382476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.382476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.162601 (E_RNA) where: Base-Base interactions energy: -277.461 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.869 local terms energy: -126.832541 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -22.491 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -386.735852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.735852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.904784 (E_RNA) where: Base-Base interactions energy: -266.478 where: short stacking energy: -118.830 Base-Backbone interact. energy: -1.094 local terms energy: -125.333129 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -28.018 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: 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: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -315.040528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.040528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.487119 (E_RNA) where: Base-Base interactions energy: -216.793 where: short stacking energy: -94.623 Base-Backbone interact. energy: -1.606 local terms energy: -103.088374 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -22.197 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: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -500.981068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.981068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.038268 (E_RNA) where: Base-Base interactions energy: -343.058 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.148 local terms energy: -165.832730 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -441.535438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.535438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.883141 (E_RNA) where: Base-Base interactions energy: -298.577 where: short stacking energy: -116.831 Base-Backbone interact. energy: -0.779 local terms energy: -147.527511 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -32.329 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: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -492.253471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.253471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.952266 (E_RNA) where: Base-Base interactions energy: -339.516 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.010 local terms energy: -154.426742 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -42.242 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: 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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -415.714657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.669401 (E_RNA) where: Base-Base interactions energy: -288.664 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.470 local terms energy: -130.534808 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -387.282927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.282927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.853095 (E_RNA) where: Base-Base interactions energy: -270.400 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.231 local terms energy: -121.222004 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -25.353 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: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -347.856098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.856098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.086755 (E_RNA) where: Base-Base interactions energy: -247.013 where: short stacking energy: -102.174 Base-Backbone interact. energy: -1.027 local terms energy: -104.046909 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 4.231 (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: 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: -502.374228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.374228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.056088 (E_RNA) where: Base-Base interactions energy: -341.170 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.091 local terms energy: -166.795215 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -462.528788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.528788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.379511 (E_RNA) where: Base-Base interactions energy: -323.187 where: short stacking energy: -127.512 Base-Backbone interact. energy: -0.686 local terms energy: -142.506919 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 3.851 (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: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -494.642276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.642276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837440 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.016 local terms energy: -141.196752 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -438.858042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.858042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.762884 (E_RNA) where: Base-Base interactions energy: -307.890 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.326 local terms energy: -134.546806 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -367.766126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.766126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.442277 (E_RNA) where: Base-Base interactions energy: -255.293 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.323 local terms energy: -113.826587 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 1.676 (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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -349.293888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.293888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.773782 (E_RNA) where: Base-Base interactions energy: -242.030 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.417 local terms energy: -111.327389 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -27.894 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: 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: -524.532848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.532848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.994913 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.241 local terms energy: -158.300661 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -462.056253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.056253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.435262 (E_RNA) where: Base-Base interactions energy: -322.232 where: short stacking energy: -130.931 Base-Backbone interact. energy: -0.757 local terms energy: -146.446021 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 7.379 (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: 14 Temperature: 1.000000 Total energy: -452.699166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.699166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.254417 (E_RNA) where: Base-Base interactions energy: -314.310 where: short stacking energy: -123.617 Base-Backbone interact. energy: -0.914 local terms energy: -141.030181 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -480.839631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.089524 (E_RNA) where: Base-Base interactions energy: -335.118 where: short stacking energy: -144.608 Base-Backbone interact. energy: -0.767 local terms energy: -147.204588 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 2.250 (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: 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: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -383.281093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.281093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.317214 (E_RNA) where: Base-Base interactions energy: -259.909 where: short stacking energy: -98.277 Base-Backbone interact. energy: -0.276 local terms energy: -126.132447 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -347.534230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.534230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.981037 (E_RNA) where: Base-Base interactions energy: -243.984 where: short stacking energy: -98.419 Base-Backbone interact. energy: 3.425 local terms energy: -110.421640 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -23.859 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: 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: -532.671924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.671924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.636289 (E_RNA) where: Base-Base interactions energy: -372.538 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.273 local terms energy: -164.825119 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.739 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -437.884120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.884120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.624000 (E_RNA) where: Base-Base interactions energy: -301.153 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.694 local terms energy: -138.777646 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 2.740 (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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -445.648664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.648664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.676382 (E_RNA) where: Base-Base interactions energy: -308.661 where: short stacking energy: -131.346 Base-Backbone interact. energy: -0.932 local terms energy: -142.083815 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -35.775 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: 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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -466.860229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.860229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.095311 (E_RNA) where: Base-Base interactions energy: -319.205 where: short stacking energy: -137.792 Base-Backbone interact. energy: -1.733 local terms energy: -147.156970 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 1.235 (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: 15 Temperature: 1.150000 Total energy: -399.400267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.400267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.654443 (E_RNA) where: Base-Base interactions energy: -271.162 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.121 local terms energy: -134.371957 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -389.649757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.649757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.602227 (E_RNA) where: Base-Base interactions energy: -272.165 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.081 local terms energy: -119.356204 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 1.952 (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: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -395.937003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.937003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.772796 (E_RNA) where: Base-Base interactions energy: -271.198 where: short stacking energy: -126.813 Base-Backbone interact. energy: -0.067 local terms energy: -127.507690 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -379.387094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.387094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.497562 (E_RNA) where: Base-Base interactions energy: -264.529 where: short stacking energy: -109.104 Base-Backbone interact. energy: -1.797 local terms energy: -114.171414 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -528.376718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.376718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.793109 (E_RNA) where: Base-Base interactions energy: -373.735 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.414 local terms energy: -161.644479 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -46.597 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: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -474.014324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.014324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.094523 (E_RNA) where: Base-Base interactions energy: -330.256 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.935 local terms energy: -145.902912 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -434.914786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.914786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.456676 (E_RNA) where: Base-Base interactions energy: -298.250 where: short stacking energy: -132.942 Base-Backbone interact. energy: -0.995 local terms energy: -142.211563 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -449.287404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.287404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.891275 (E_RNA) where: Base-Base interactions energy: -301.263 where: short stacking energy: -123.394 Base-Backbone interact. energy: -0.761 local terms energy: -148.867728 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -387.969948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.969948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.618419 (E_RNA) where: Base-Base interactions energy: -275.126 where: short stacking energy: -119.559 Base-Backbone interact. energy: -1.234 local terms energy: -116.258750 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -22.494 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: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -407.269180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.269180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.301753 (E_RNA) where: Base-Base interactions energy: -292.569 where: short stacking energy: -117.350 Base-Backbone interact. energy: -0.325 local terms energy: -120.407451 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -29.788 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: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -374.516382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.516382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.772680 (E_RNA) where: Base-Base interactions energy: -271.463 where: short stacking energy: -116.317 Base-Backbone interact. energy: 0.350 local terms energy: -108.659723 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -21.224 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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -381.971744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.971744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.749371 (E_RNA) where: Base-Base interactions energy: -259.380 where: short stacking energy: -109.981 Base-Backbone interact. energy: -0.271 local terms energy: -124.098334 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -27.674 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: 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: -527.700277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.598023 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -170.076 Base-Backbone interact. energy: 0.126 local terms energy: -165.314589 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -53.515 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: 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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -489.387182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.387182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.855632 (E_RNA) where: Base-Base interactions energy: -335.326 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.848 local terms energy: -155.681953 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -433.531401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.531401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.565746 (E_RNA) where: Base-Base interactions energy: -299.580 where: short stacking energy: -121.220 Base-Backbone interact. energy: -0.386 local terms energy: -140.599820 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -33.488 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -438.172694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.172694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.219597 (E_RNA) where: Base-Base interactions energy: -294.304 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.529 local terms energy: -147.387001 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -453.155018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.155018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.196200 (E_RNA) where: Base-Base interactions energy: -340.819 where: short stacking energy: -129.883 Base-Backbone interact. energy: -0.783 local terms energy: -117.593470 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -412.446953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.446953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.582866 (E_RNA) where: Base-Base interactions energy: -292.662 where: short stacking energy: -121.761 Base-Backbone interact. energy: -2.008 local terms energy: -123.912414 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -31.440 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -372.273911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.273911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.044775 (E_RNA) where: Base-Base interactions energy: -255.349 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.765 local terms energy: -117.930859 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -360.260721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.260721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.728495 (E_RNA) where: Base-Base interactions energy: -246.674 where: short stacking energy: -96.657 Base-Backbone interact. energy: 0.187 local terms energy: -116.241695 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 2.468 (S_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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -528.251733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.251733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.948692 (E_RNA) where: Base-Base interactions energy: -367.853 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.024 local terms energy: -168.071750 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.440 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -502.459469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.459469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.485323 (E_RNA) where: Base-Base interactions energy: -358.461 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.366 local terms energy: -145.658023 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -478.083062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.083062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.594362 (E_RNA) where: Base-Base interactions energy: -330.051 where: short stacking energy: -134.088 Base-Backbone interact. energy: 0.204 local terms energy: -150.747191 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -438.719723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.719723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.157190 (E_RNA) where: Base-Base interactions energy: -299.008 where: short stacking energy: -127.355 Base-Backbone interact. energy: 0.993 local terms energy: -146.141563 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.688 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: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -471.135205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.135205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.241082 (E_RNA) where: Base-Base interactions energy: -326.942 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.618 local terms energy: -147.681560 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -45.731 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: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -464.305497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.305497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.156853 (E_RNA) where: Base-Base interactions energy: -319.741 where: short stacking energy: -129.819 Base-Backbone interact. energy: 2.013 local terms energy: -147.429023 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -395.615017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.615017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.420988 (E_RNA) where: Base-Base interactions energy: -295.259 where: short stacking energy: -125.766 Base-Backbone interact. energy: -0.354 local terms energy: -102.807585 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 2.806 (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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -386.500610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.500610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.884402 (E_RNA) where: Base-Base interactions energy: -273.948 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.999 local terms energy: -113.937562 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -21.989 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: 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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -361.493244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.493244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.567930 (E_RNA) where: Base-Base interactions energy: -257.992 where: short stacking energy: -98.601 Base-Backbone interact. energy: -0.634 local terms energy: -107.941339 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -24.424 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: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -531.074929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.074929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.152713 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -167.278 Base-Backbone interact. energy: 0.063 local terms energy: -161.769511 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.494 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -503.601310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.688732 (E_RNA) where: Base-Base interactions energy: -344.546 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.286 local terms energy: -159.856825 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -476.502648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.502648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.804721 (E_RNA) where: Base-Base interactions energy: -340.693 where: short stacking energy: -136.894 Base-Backbone interact. energy: -0.600 local terms energy: -138.511077 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -32.307 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: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -450.497931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.497931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.013727 (E_RNA) where: Base-Base interactions energy: -327.232 where: short stacking energy: -128.283 Base-Backbone interact. energy: -0.289 local terms energy: -129.492698 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -465.163126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.163126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.971020 (E_RNA) where: Base-Base interactions energy: -327.180 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.713 local terms energy: -145.077947 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -42.190 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: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -453.553030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.553030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.105892 (E_RNA) where: Base-Base interactions energy: -315.160 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.484 local terms energy: -139.461437 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -361.097418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.097418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.133417 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.518 local terms energy: -124.000812 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -19.573 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: 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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -385.353334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.353334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.753400 (E_RNA) where: Base-Base interactions energy: -264.503 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.388 local terms energy: -123.862435 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -368.428102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.428102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216413 (E_RNA) where: Base-Base interactions energy: -265.104 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.636 local terms energy: -106.476412 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -528.693418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.693418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.083889 (E_RNA) where: Base-Base interactions energy: -365.531 where: short stacking energy: -160.971 Base-Backbone interact. energy: 1.865 local terms energy: -172.417901 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -45.962 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -516.274535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.274535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.849757 (E_RNA) where: Base-Base interactions energy: -358.154 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.843 local terms energy: -158.853203 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -455.630642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.630642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.573192 (E_RNA) where: Base-Base interactions energy: -316.158 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.225 local terms energy: -144.189344 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -36.053 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: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -444.507905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.507905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.956886 (E_RNA) where: Base-Base interactions energy: -314.396 where: short stacking energy: -124.597 Base-Backbone interact. energy: -0.158 local terms energy: -138.403051 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -31.873 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -455.528959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.528959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.854228 (E_RNA) where: Base-Base interactions energy: -312.366 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.654 local terms energy: -144.834301 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 2.325 (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: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -462.405560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.480039 (E_RNA) where: Base-Base interactions energy: -318.733 where: short stacking energy: -137.941 Base-Backbone interact. energy: -0.421 local terms energy: -150.325410 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -385.227734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.227734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.939529 (E_RNA) where: Base-Base interactions energy: -258.188 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.657 local terms energy: -130.094503 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -364.678843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.678843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.329162 (E_RNA) where: Base-Base interactions energy: -252.941 where: short stacking energy: -105.174 Base-Backbone interact. energy: -0.412 local terms energy: -117.976477 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -25.319 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: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -384.078073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.078073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.735285 (E_RNA) where: Base-Base interactions energy: -258.586 where: short stacking energy: -103.114 Base-Backbone interact. energy: 0.702 local terms energy: -129.851046 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -387.007183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.007183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.875469 (E_RNA) where: Base-Base interactions energy: -274.596 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.451 local terms energy: -118.828119 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -27.018 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: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -530.091186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.091186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.773436 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.137 local terms energy: -165.803979 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -520.863558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.863558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900094 (E_RNA) where: Base-Base interactions energy: -368.083 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.197 local terms energy: -157.620479 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -48.536 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -449.989803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.989803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.984663 (E_RNA) where: Base-Base interactions energy: -323.019 where: short stacking energy: -107.629 Base-Backbone interact. energy: -1.077 local terms energy: -128.888306 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -475.260041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.260041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.204565 (E_RNA) where: Base-Base interactions energy: -338.883 where: short stacking energy: -137.780 Base-Backbone interact. energy: -0.872 local terms energy: -142.448690 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -453.453675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.453675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.581313 (E_RNA) where: Base-Base interactions energy: -305.676 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.049 local terms energy: -150.856042 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -454.267910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.267910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.450241 (E_RNA) where: Base-Base interactions energy: -328.134 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.477 local terms energy: -132.839299 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -35.946 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -386.469043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.469043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.199305 (E_RNA) where: Base-Base interactions energy: -253.467 where: short stacking energy: -113.499 Base-Backbone interact. energy: -0.858 local terms energy: -136.873791 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -394.184798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.184798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.221921 (E_RNA) where: Base-Base interactions energy: -283.755 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.125 local terms energy: -114.341864 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -20.887 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -360.951680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.951680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.395803 (E_RNA) where: Base-Base interactions energy: -256.071 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.800 local terms energy: -109.525378 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -23.673 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: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -379.893660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.893660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.181603 (E_RNA) where: Base-Base interactions energy: -262.933 where: short stacking energy: -114.432 Base-Backbone interact. energy: -1.263 local terms energy: -116.986031 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 1.288 (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: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -529.750906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.750906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.065665 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.087 local terms energy: -169.414624 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -523.296559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.296559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.240633 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.768 local terms energy: -151.234591 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -47.016 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: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -497.676350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.676350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543183 (E_RNA) where: Base-Base interactions energy: -354.910 where: short stacking energy: -145.181 Base-Backbone interact. energy: -1.626 local terms energy: -148.007466 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -431.730064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.730064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.415921 (E_RNA) where: Base-Base interactions energy: -294.831 where: short stacking energy: -99.857 Base-Backbone interact. energy: -2.184 local terms energy: -137.400343 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -458.521954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.521954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.882098 (E_RNA) where: Base-Base interactions energy: -320.784 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.701 local terms energy: -143.397244 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -42.816 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -456.040967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.040967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.275856 (E_RNA) where: Base-Base interactions energy: -315.735 where: short stacking energy: -129.346 Base-Backbone interact. energy: -0.420 local terms energy: -141.121405 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -385.965711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.965711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.492476 (E_RNA) where: Base-Base interactions energy: -261.370 where: short stacking energy: -103.764 Base-Backbone interact. energy: 4.578 local terms energy: -133.700386 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -28.073 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: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -380.667145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.667145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.034888 (E_RNA) where: Base-Base interactions energy: -260.878 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.590 local terms energy: -123.567268 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -367.389476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.389476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.193691 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -95.969 Base-Backbone interact. energy: -0.672 local terms energy: -123.967757 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -26.231 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -375.812104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.812104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.607820 (E_RNA) where: Base-Base interactions energy: -256.289 where: short stacking energy: -105.776 Base-Backbone interact. energy: 1.843 local terms energy: -124.161695 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 2.796 (S_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: 23 Temperature: 0.900000 Total energy: -529.148478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.148478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641700 (E_RNA) where: Base-Base interactions energy: -370.710 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.458 local terms energy: -163.474296 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 5.493 (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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -519.922409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.922409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.403654 (E_RNA) where: Base-Base interactions energy: -361.315 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.400 local terms energy: -165.688967 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -501.707390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.707390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.191494 (E_RNA) where: Base-Base interactions energy: -350.538 where: short stacking energy: -154.802 Base-Backbone interact. energy: -1.070 local terms energy: -154.582870 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -476.010356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.010356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.327835 (E_RNA) where: Base-Base interactions energy: -338.375 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.184 local terms energy: -144.769107 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -43.298 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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -398.842500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.842500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.637213 (E_RNA) where: Base-Base interactions energy: -265.789 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.288 local terms energy: -136.560438 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -25.998 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: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -459.153759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.153759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.219532 (E_RNA) where: Base-Base interactions energy: -318.900 where: short stacking energy: -132.758 Base-Backbone interact. energy: 0.254 local terms energy: -145.573912 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -39.084 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: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -398.735467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.735467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.866019 (E_RNA) where: Base-Base interactions energy: -272.975 where: short stacking energy: -114.341 Base-Backbone interact. energy: -1.196 local terms energy: -126.694627 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -391.120463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.120463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.797590 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.335 local terms energy: -148.210568 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -31.773 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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -371.879836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.879836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.358408 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -107.221 Base-Backbone interact. energy: -0.152 local terms energy: -114.537729 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -401.931185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.931185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.074510 (E_RNA) where: Base-Base interactions energy: -280.998 where: short stacking energy: -124.490 Base-Backbone interact. energy: -0.164 local terms energy: -122.912158 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -530.702410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.477100 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -155.143 Base-Backbone interact. energy: 0.060 local terms energy: -155.393668 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 6.775 (S_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: 24 Temperature: 0.950000 Total energy: -532.943165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.943165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.044991 (E_RNA) where: Base-Base interactions energy: -377.981 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.026 local terms energy: -162.038149 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -496.818285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.818285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.925811 (E_RNA) where: Base-Base interactions energy: -354.580 where: short stacking energy: -151.291 Base-Backbone interact. energy: -1.103 local terms energy: -146.243217 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -485.329920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.329920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950303 (E_RNA) where: Base-Base interactions energy: -332.158 where: short stacking energy: -145.455 Base-Backbone interact. energy: -0.308 local terms energy: -159.484231 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -44.898 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -437.955743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.955743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.250695 (E_RNA) where: Base-Base interactions energy: -293.057 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.394 local terms energy: -145.799084 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -389.583835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.583835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.639563 (E_RNA) where: Base-Base interactions energy: -262.462 where: short stacking energy: -113.523 Base-Backbone interact. energy: 0.724 local terms energy: -131.901742 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -382.562203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.562203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.130769 (E_RNA) where: Base-Base interactions energy: -263.479 where: short stacking energy: -103.842 Base-Backbone interact. energy: 0.903 local terms energy: -122.555295 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -367.334207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.334207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.267525 (E_RNA) where: Base-Base interactions energy: -256.776 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.388 local terms energy: -114.103440 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -18.943 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -384.918327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.918327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.475814 (E_RNA) where: Base-Base interactions energy: -277.037 where: short stacking energy: -112.463 Base-Backbone interact. energy: -1.894 local terms energy: -107.544563 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 1.557 (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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -396.727858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.727858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.747946 (E_RNA) where: Base-Base interactions energy: -277.901 where: short stacking energy: -119.764 Base-Backbone interact. energy: -1.403 local terms energy: -119.443804 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 2.020 (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: 25 Temperature: 0.900000 Total energy: -521.878979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.878979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.493843 (E_RNA) where: Base-Base interactions energy: -357.076 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.845 local terms energy: -167.572689 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 3.615 (S_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: 25 Temperature: 0.950000 Total energy: -524.911551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.911551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.136097 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.099 local terms energy: -154.376050 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -46.016 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -520.827262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.827262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.301420 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.988 local terms energy: -155.083580 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -455.693135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.693135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.653378 (E_RNA) where: Base-Base interactions energy: -308.285 where: short stacking energy: -135.418 Base-Backbone interact. energy: -0.478 local terms energy: -148.890390 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -472.455534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.455534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.633768 (E_RNA) where: Base-Base interactions energy: -329.671 where: short stacking energy: -140.382 Base-Backbone interact. energy: -0.723 local terms energy: -147.240112 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -411.003446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.003446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.745983 (E_RNA) where: Base-Base interactions energy: -285.188 where: short stacking energy: -120.624 Base-Backbone interact. energy: -0.933 local terms energy: -132.625234 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 7.743 (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: 25 Temperature: 1.200000 Total energy: -407.167610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.167610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.701474 (E_RNA) where: Base-Base interactions energy: -283.935 where: short stacking energy: -113.600 Base-Backbone interact. energy: -0.051 local terms energy: -126.715629 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -407.539358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.539358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.889303 (E_RNA) where: Base-Base interactions energy: -285.188 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.059 local terms energy: -123.642272 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -38.301 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -355.591493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.591493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.521535 (E_RNA) where: Base-Base interactions energy: -236.433 where: short stacking energy: -91.581 Base-Backbone interact. energy: -1.056 local terms energy: -120.032429 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -392.838127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.838127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.496681 (E_RNA) where: Base-Base interactions energy: -270.411 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.264 local terms energy: -126.821167 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -35.031 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: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -531.472073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.472073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.244407 (E_RNA) where: Base-Base interactions energy: -369.291 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.002 local terms energy: -167.951744 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.614 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: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -523.302525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.302525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.977343 (E_RNA) where: Base-Base interactions energy: -364.829 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.343 local terms energy: -164.805615 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.602 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: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -517.085758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.085758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.671439 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.666 local terms energy: -157.478821 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -460.111129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.111129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.047398 (E_RNA) where: Base-Base interactions energy: -312.774 where: short stacking energy: -137.060 Base-Backbone interact. energy: -0.970 local terms energy: -148.303840 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -44.882 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -480.806624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.806624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.265468 (E_RNA) where: Base-Base interactions energy: -341.797 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.706 local terms energy: -141.761920 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -400.888767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.888767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.902379 (E_RNA) where: Base-Base interactions energy: -272.595 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.394 local terms energy: -131.913668 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -399.808214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.808214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.634933 (E_RNA) where: Base-Base interactions energy: -269.994 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.881 local terms energy: -129.760517 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -405.308218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.308218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.313082 (E_RNA) where: Base-Base interactions energy: -292.583 where: short stacking energy: -137.109 Base-Backbone interact. energy: 0.326 local terms energy: -116.055906 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -432.664444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.664444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771836 (E_RNA) where: Base-Base interactions energy: -319.339 where: short stacking energy: -128.770 Base-Backbone interact. energy: -0.233 local terms energy: -118.199961 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -34.840 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: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -343.082402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.082402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.324632 (E_RNA) where: Base-Base interactions energy: -239.245 where: short stacking energy: -97.370 Base-Backbone interact. energy: -2.369 local terms energy: -106.710068 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -19.785 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: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -533.105799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.105799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.417845 (E_RNA) where: Base-Base interactions energy: -379.553 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.090 local terms energy: -159.774212 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -45.760 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -528.960287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.960287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.910007 (E_RNA) where: Base-Base interactions energy: -367.477 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.373 local terms energy: -168.059561 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.528 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -521.494200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.146870 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.092 local terms energy: -159.752818 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -42.075 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -510.849962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.849962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.855720 (E_RNA) where: Base-Base interactions energy: -370.943 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.015 local terms energy: -147.898053 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -440.361743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.361743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.019664 (E_RNA) where: Base-Base interactions energy: -300.005 where: short stacking energy: -135.925 Base-Backbone interact. energy: -1.589 local terms energy: -141.424946 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -421.142469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.142469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.043771 (E_RNA) where: Base-Base interactions energy: -283.488 where: short stacking energy: -124.596 Base-Backbone interact. energy: 0.191 local terms energy: -139.746757 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -402.101052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.101052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.818011 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -109.189 Base-Backbone interact. energy: -0.804 local terms energy: -129.713468 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 1.717 (S_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: 27 Temperature: 1.250000 Total energy: -422.955058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.955058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.326585 (E_RNA) where: Base-Base interactions energy: -294.913 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.265 local terms energy: -131.149088 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -31.877 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: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -405.954615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.954615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.034537 (E_RNA) where: Base-Base interactions energy: -288.429 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.987 local terms energy: -119.618247 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -337.260407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.260407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.836901 (E_RNA) where: Base-Base interactions energy: -235.801 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.795 local terms energy: -113.241307 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 12.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -536.212693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.212693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.253321 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.528 local terms energy: -153.038258 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -529.713952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.713952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345625 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.241 local terms energy: -160.288031 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.586 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -524.220852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.220852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.417226 (E_RNA) where: Base-Base interactions energy: -370.797 where: short stacking energy: -158.882 Base-Backbone interact. energy: -1.165 local terms energy: -158.455321 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -51.126 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -504.527983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.527983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.907288 (E_RNA) where: Base-Base interactions energy: -355.842 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.721 local terms energy: -154.344612 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -434.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.089060 (E_RNA) where: Base-Base interactions energy: -291.790 where: short stacking energy: -130.765 Base-Backbone interact. energy: -1.063 local terms energy: -145.236575 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -32.321 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: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -408.467578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.467578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.741506 (E_RNA) where: Base-Base interactions energy: -279.376 where: short stacking energy: -116.948 Base-Backbone interact. energy: 1.450 local terms energy: -132.815217 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -29.929 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -445.346823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.346823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.339989 (E_RNA) where: Base-Base interactions energy: -312.499 where: short stacking energy: -128.397 Base-Backbone interact. energy: -1.431 local terms energy: -136.409864 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -37.724 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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -393.564937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.564937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.422121 (E_RNA) where: Base-Base interactions energy: -266.013 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.856 local terms energy: -127.552666 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -27.522 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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -357.589158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.589158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.040643 (E_RNA) where: Base-Base interactions energy: -244.529 where: short stacking energy: -87.087 Base-Backbone interact. energy: -0.748 local terms energy: -117.763396 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -20.733 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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -349.950661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.950661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.391254 (E_RNA) where: Base-Base interactions energy: -251.625 where: short stacking energy: -106.113 Base-Backbone interact. energy: -0.377 local terms energy: -99.389316 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -5.741 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -537.103006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.103006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331178 (E_RNA) where: Base-Base interactions energy: -378.486 where: short stacking energy: -152.389 Base-Backbone interact. energy: -1.620 local terms energy: -165.224599 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.575 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -514.397713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.397713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.733888 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.015 local terms energy: -153.452467 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -46.796 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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -523.339098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.339098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.463536 (E_RNA) where: Base-Base interactions energy: -371.055 where: short stacking energy: -152.776 Base-Backbone interact. energy: -1.172 local terms energy: -156.237105 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -493.641662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.641662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.243026 (E_RNA) where: Base-Base interactions energy: -355.876 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.356 local terms energy: -143.010714 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -37.893 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: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -470.204406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.204406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.331886 (E_RNA) where: Base-Base interactions energy: -327.170 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.310 local terms energy: -146.851856 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -43.582 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -455.910307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.910307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.561266 (E_RNA) where: Base-Base interactions energy: -319.879 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.627 local terms energy: -140.055525 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -39.686 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: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -420.088587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.088587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.044751 (E_RNA) where: Base-Base interactions energy: -279.335 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.088 local terms energy: -142.621964 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -40.374 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: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -355.934220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.934220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.185827 (E_RNA) where: Base-Base interactions energy: -243.488 where: short stacking energy: -102.127 Base-Backbone interact. energy: -0.946 local terms energy: -114.751538 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -380.379223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.379223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.511977 (E_RNA) where: Base-Base interactions energy: -255.015 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.176 local terms energy: -127.320404 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -342.842169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.842169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.863779 (E_RNA) where: Base-Base interactions energy: -237.752 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.475 local terms energy: -110.637149 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -20.685 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: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -543.569206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.569206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.396289 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.144 local terms energy: -167.862199 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -47.021 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -518.088043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.088043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.492439 (E_RNA) where: Base-Base interactions energy: -364.896 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.067 local terms energy: -156.528881 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -42.351 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -529.237385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.237385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.593457 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -146.268 Base-Backbone interact. energy: -0.777 local terms energy: -165.255393 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -491.932331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.932331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.673581 (E_RNA) where: Base-Base interactions energy: -357.212 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.316 local terms energy: -143.146046 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 8.741 (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: 30 Temperature: 1.100000 Total energy: -466.635089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.635089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.532509 (E_RNA) where: Base-Base interactions energy: -313.569 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.312 local terms energy: -153.651161 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -34.630 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: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -467.741180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.741180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.241937 (E_RNA) where: Base-Base interactions energy: -317.758 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.129 local terms energy: -154.354277 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -434.620980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.620980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.261453 (E_RNA) where: Base-Base interactions energy: -290.991 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.313 local terms energy: -145.957988 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -40.785 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -405.066672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.066672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.822879 (E_RNA) where: Base-Base interactions energy: -286.000 where: short stacking energy: -114.989 Base-Backbone interact. energy: 1.121 local terms energy: -121.944217 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 1.756 (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: 30 Temperature: 1.300000 Total energy: -379.307438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.307438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.513701 (E_RNA) where: Base-Base interactions energy: -256.199 where: short stacking energy: -103.178 Base-Backbone interact. energy: -1.739 local terms energy: -124.575927 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -355.970158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.970158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.030768 (E_RNA) where: Base-Base interactions energy: -235.028 where: short stacking energy: -94.141 Base-Backbone interact. energy: -0.186 local terms energy: -123.816894 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -21.871 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: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -535.228221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.228221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.875628 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -164.982 Base-Backbone interact. energy: 0.049 local terms energy: -155.435302 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -529.946104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.946104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.851505 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.708 local terms energy: -159.064756 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -46.643 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -514.840790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.840790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206933 (E_RNA) where: Base-Base interactions energy: -358.772 where: short stacking energy: -161.334 Base-Backbone interact. energy: 0.943 local terms energy: -161.378221 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -486.442805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.442805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.369278 (E_RNA) where: Base-Base interactions energy: -347.416 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.487 local terms energy: -143.466635 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -43.831 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: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -459.208696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.208696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.457583 (E_RNA) where: Base-Base interactions energy: -312.148 where: short stacking energy: -133.291 Base-Backbone interact. energy: -0.176 local terms energy: -148.133210 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -476.797157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.797157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.759521 (E_RNA) where: Base-Base interactions energy: -335.954 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.807 local terms energy: -148.999044 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 8.962 (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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -421.475460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.475460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.817400 (E_RNA) where: Base-Base interactions energy: -304.183 where: short stacking energy: -129.623 Base-Backbone interact. energy: 0.006 local terms energy: -119.640257 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 2.342 (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: 31 Temperature: 1.250000 Total energy: -392.968789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.968789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.982988 (E_RNA) where: Base-Base interactions energy: -279.714 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.176 local terms energy: -115.092311 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -26.915 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: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -375.351949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.351949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.646318 (E_RNA) where: Base-Base interactions energy: -247.845 where: short stacking energy: -111.250 Base-Backbone interact. energy: 0.448 local terms energy: -131.249287 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -351.604112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.604112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.724899 (E_RNA) where: Base-Base interactions energy: -235.792 where: short stacking energy: -92.748 Base-Backbone interact. energy: -0.245 local terms energy: -118.687793 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 3.121 (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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -538.327499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.327499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.833913 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.199 local terms energy: -161.622759 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -46.962 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -531.372625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.372625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.160476 (E_RNA) where: Base-Base interactions energy: -368.885 where: short stacking energy: -153.266 Base-Backbone interact. energy: -1.302 local terms energy: -167.973203 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -513.065556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.065556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.421028 (E_RNA) where: Base-Base interactions energy: -361.188 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.601 local terms energy: -156.632188 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -44.432 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -511.074143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.074143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.028581 (E_RNA) where: Base-Base interactions energy: -354.218 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.121 local terms energy: -160.690055 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -46.230 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: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -446.903189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.903189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.459747 (E_RNA) where: Base-Base interactions energy: -313.597 where: short stacking energy: -129.200 Base-Backbone interact. energy: -0.062 local terms energy: -133.800605 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -461.389491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.389491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.224272 (E_RNA) where: Base-Base interactions energy: -325.135 where: short stacking energy: -131.050 Base-Backbone interact. energy: -0.416 local terms energy: -143.672600 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -428.626297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.626297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.854430 (E_RNA) where: Base-Base interactions energy: -304.799 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.455 local terms energy: -125.600191 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -385.674958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.674958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.264118 (E_RNA) where: Base-Base interactions energy: -259.741 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.635 local terms energy: -128.888242 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -337.113966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.113966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.415391 (E_RNA) where: Base-Base interactions energy: -243.881 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.557 local terms energy: -104.977757 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 12.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -359.434655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.434655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648303 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -104.942 Base-Backbone interact. energy: 0.679 local terms energy: -110.450579 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -540.570452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.570452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218032 (E_RNA) where: Base-Base interactions energy: -384.229 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.026 local terms energy: -162.962947 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -537.107338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.107338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.289494 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.182 local terms energy: -160.175838 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -527.166495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.166495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.770958 (E_RNA) where: Base-Base interactions energy: -371.243 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.317 local terms energy: -160.211398 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -505.538398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.538398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.776500 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.566 local terms energy: -160.481792 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 8.238 (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: 33 Temperature: 1.100000 Total energy: -462.413802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.413802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.860489 (E_RNA) where: Base-Base interactions energy: -325.136 where: short stacking energy: -141.493 Base-Backbone interact. energy: -0.218 local terms energy: -139.506617 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -32.593 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -427.640583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.640583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.834916 (E_RNA) where: Base-Base interactions energy: -302.645 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.445 local terms energy: -126.745012 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -460.884961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.607899 (E_RNA) where: Base-Base interactions energy: -317.761 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.248 local terms energy: -148.598806 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -40.941 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -356.451253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.451253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.275741 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -98.469 Base-Backbone interact. energy: 0.943 local terms energy: -113.712113 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -19.305 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -386.070611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.070611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.187415 (E_RNA) where: Base-Base interactions energy: -266.276 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.106 local terms energy: -122.805504 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -338.957697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.957697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.337000 (E_RNA) where: Base-Base interactions energy: -219.166 where: short stacking energy: -92.247 Base-Backbone interact. energy: -2.512 local terms energy: -120.658810 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -13.137 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -543.472036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.472036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705439 (E_RNA) where: Base-Base interactions energy: -379.566 where: short stacking energy: -161.904 Base-Backbone interact. energy: -1.002 local terms energy: -168.138155 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -543.770423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.753965 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -147.643 Base-Backbone interact. energy: 0.251 local terms energy: -170.929598 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -522.238137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.238137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.004911 (E_RNA) where: Base-Base interactions energy: -367.921 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.517 local terms energy: -160.567715 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -509.700083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.700083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534949 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.682 local terms energy: -152.831919 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -43.803 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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -447.590822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.590822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.415893 (E_RNA) where: Base-Base interactions energy: -309.169 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.518 local terms energy: -138.728970 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -440.790084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.790084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.152689 (E_RNA) where: Base-Base interactions energy: -319.158 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.113 local terms energy: -122.882278 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -37.409 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: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -450.564465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.564465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.737052 (E_RNA) where: Base-Base interactions energy: -311.787 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.261 local terms energy: -148.689016 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -394.058331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.058331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.293490 (E_RNA) where: Base-Base interactions energy: -277.392 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.383 local terms energy: -119.518766 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -21.045 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -388.064481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.064481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.271694 (E_RNA) where: Base-Base interactions energy: -275.036 where: short stacking energy: -113.845 Base-Backbone interact. energy: 0.279 local terms energy: -116.514716 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -356.761922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.761922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.523255 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -96.214 Base-Backbone interact. energy: -0.971 local terms energy: -95.402469 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -21.110 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: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -542.014561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126037 (E_RNA) where: Base-Base interactions energy: -381.212 where: short stacking energy: -161.969 Base-Backbone interact. energy: -1.001 local terms energy: -165.913044 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.561 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: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -535.079509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.079509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448375 (E_RNA) where: Base-Base interactions energy: -386.011 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.170 local terms energy: -156.267628 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -520.025481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.025481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.260300 (E_RNA) where: Base-Base interactions energy: -359.678 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.088 local terms energy: -164.494647 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.586 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: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -515.054166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.054166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.146432 (E_RNA) where: Base-Base interactions energy: -371.413 where: short stacking energy: -147.953 Base-Backbone interact. energy: 1.033 local terms energy: -149.766304 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -440.843399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.843399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.406462 (E_RNA) where: Base-Base interactions energy: -297.368 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.292 local terms energy: -145.747106 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.599 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: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -432.280735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.280735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.886414 (E_RNA) where: Base-Base interactions energy: -293.962 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.016 local terms energy: -139.909081 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -33.764 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: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -471.912668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.912668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.370681 (E_RNA) where: Base-Base interactions energy: -329.202 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.019 local terms energy: -148.149165 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -404.681389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.681389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.658740 (E_RNA) where: Base-Base interactions energy: -274.459 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.289 local terms energy: -133.911086 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -370.355118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.355118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.931739 (E_RNA) where: Base-Base interactions energy: -253.703 where: short stacking energy: -102.175 Base-Backbone interact. energy: 1.287 local terms energy: -122.515874 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -24.799 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: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -345.360465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.360465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.925080 (E_RNA) where: Base-Base interactions energy: -245.908 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.934 local terms energy: -99.083474 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -542.558971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.558971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.958769 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.349 local terms energy: -154.972495 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -42.929 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -525.683565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.683565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937826 (E_RNA) where: Base-Base interactions energy: -374.638 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.269 local terms energy: -157.030937 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -509.884159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.884159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.137491 (E_RNA) where: Base-Base interactions energy: -366.058 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.043 local terms energy: -149.036210 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -50.246 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -508.980593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.980593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817973 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -149.757 Base-Backbone interact. energy: -1.057 local terms energy: -144.339250 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -428.246211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.246211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.331780 (E_RNA) where: Base-Base interactions energy: -291.275 where: short stacking energy: -125.418 Base-Backbone interact. energy: -0.025 local terms energy: -138.032553 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -34.434 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -449.636099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.636099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091168 (E_RNA) where: Base-Base interactions energy: -309.011 where: short stacking energy: -141.089 Base-Backbone interact. energy: 0.786 local terms energy: -147.866150 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -443.795561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.795561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286117 (E_RNA) where: Base-Base interactions energy: -316.424 where: short stacking energy: -129.294 Base-Backbone interact. energy: -0.222 local terms energy: -135.640222 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -422.062704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.062704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.118054 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -125.970 Base-Backbone interact. energy: -2.157 local terms energy: -116.520017 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -399.080721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.080721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.438149 (E_RNA) where: Base-Base interactions energy: -278.770 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.409 local terms energy: -121.259354 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -339.500561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.500561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.410270 (E_RNA) where: Base-Base interactions energy: -238.771 where: short stacking energy: -102.345 Base-Backbone interact. energy: -0.602 local terms energy: -104.037154 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -20.143 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: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -542.717540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.760923 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.362 local terms energy: -160.101141 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -44.747 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -518.508977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.508977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.400112 (E_RNA) where: Base-Base interactions energy: -372.132 where: short stacking energy: -151.867 Base-Backbone interact. energy: 1.720 local terms energy: -151.987690 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -46.747 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -512.568506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.568506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.695241 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.426 local terms energy: -157.927378 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -44.939 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -517.564472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.251546 (E_RNA) where: Base-Base interactions energy: -371.350 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.196 local terms energy: -151.705633 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -462.503779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.503779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.504121 (E_RNA) where: Base-Base interactions energy: -331.955 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.035 local terms energy: -131.513761 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -463.829597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.829597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.310965 (E_RNA) where: Base-Base interactions energy: -326.780 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.167 local terms energy: -142.364584 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -38.821 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: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -453.132326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.132326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.634006 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.041 local terms energy: -136.896241 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -420.652767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.652767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.858570 (E_RNA) where: Base-Base interactions energy: -289.606 where: short stacking energy: -120.821 Base-Backbone interact. energy: -0.548 local terms energy: -131.705218 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -401.093351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.093351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.992108 (E_RNA) where: Base-Base interactions energy: -274.675 where: short stacking energy: -107.989 Base-Backbone interact. energy: 0.150 local terms energy: -127.467666 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -27.640 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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -366.978095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.978095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.275188 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -101.718 Base-Backbone interact. energy: 0.130 local terms energy: -113.716577 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -26.635 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: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -529.693149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.693149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.398950 (E_RNA) where: Base-Base interactions energy: -369.957 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.054 local terms energy: -164.387398 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -48.473 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -537.473383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.473383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.350572 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.712 local terms energy: -153.700243 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -523.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.019448 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.593 local terms energy: -163.058974 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -516.751066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.751066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.466774 (E_RNA) where: Base-Base interactions energy: -379.773 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.393 local terms energy: -139.300236 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -41.269 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -452.850697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.850697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.507671 (E_RNA) where: Base-Base interactions energy: -325.708 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.684 local terms energy: -132.114969 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -458.320977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.320977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.547533 (E_RNA) where: Base-Base interactions energy: -316.054 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.641 local terms energy: -142.852186 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -445.186129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.186129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.313410 (E_RNA) where: Base-Base interactions energy: -311.700 where: short stacking energy: -134.029 Base-Backbone interact. energy: -1.960 local terms energy: -134.653144 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 3.127 (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: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -431.772402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.772402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.650153 (E_RNA) where: Base-Base interactions energy: -299.937 where: short stacking energy: -119.013 Base-Backbone interact. energy: -0.222 local terms energy: -135.491147 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -32.903 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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -374.748875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.748875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.557406 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -105.364 Base-Backbone interact. energy: -0.398 local terms energy: -112.480393 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -25.924 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: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -368.161980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.161980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.656413 (E_RNA) where: Base-Base interactions energy: -264.131 where: short stacking energy: -98.271 Base-Backbone interact. energy: -0.824 local terms energy: -104.701601 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -23.548 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -534.583844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.583844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.949867 (E_RNA) where: Base-Base interactions energy: -368.853 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.088 local terms energy: -172.008299 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.209 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: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -541.232523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.988589 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.133 local terms energy: -169.850474 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -512.071834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.071834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.549509 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.039 local terms energy: -149.384510 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -43.320 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -471.823664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.823664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.613257 (E_RNA) where: Base-Base interactions energy: -330.752 where: short stacking energy: -138.197 Base-Backbone interact. energy: 1.053 local terms energy: -146.914802 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -513.704023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.704023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.813444 (E_RNA) where: Base-Base interactions energy: -362.651 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.230 local terms energy: -154.932237 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -446.950030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.950030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.086228 (E_RNA) where: Base-Base interactions energy: -320.540 where: short stacking energy: -130.886 Base-Backbone interact. energy: 0.125 local terms energy: -128.671196 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -432.969517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.969517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.120886 (E_RNA) where: Base-Base interactions energy: -289.270 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.003 local terms energy: -144.847827 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -422.993514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.993514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.765871 (E_RNA) where: Base-Base interactions energy: -294.015 where: short stacking energy: -128.984 Base-Backbone interact. energy: -0.261 local terms energy: -130.490445 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 1.772 (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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -383.193994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.193994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.252769 (E_RNA) where: Base-Base interactions energy: -255.529 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.347 local terms energy: -130.377137 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -30.195 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: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -363.286467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.286467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147888 (E_RNA) where: Base-Base interactions energy: -247.006 where: short stacking energy: -106.311 Base-Backbone interact. energy: -1.663 local terms energy: -121.479266 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -21.301 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: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -547.007155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745826 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.214 local terms energy: -162.788344 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -45.330 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -529.817342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.817342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.358648 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.302 local terms energy: -165.999642 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -516.819843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.819843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.878299 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.057 local terms energy: -154.772266 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -490.365598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.365598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.833811 (E_RNA) where: Base-Base interactions energy: -340.427 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.476 local terms energy: -156.931266 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -46.859 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -488.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.437568 (E_RNA) where: Base-Base interactions energy: -346.155 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.478 local terms energy: -147.804064 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -40.701 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -507.081643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.081643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.592933 (E_RNA) where: Base-Base interactions energy: -356.008 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.416 local terms energy: -155.168843 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -43.892 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: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -447.103840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.103840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.698934 (E_RNA) where: Base-Base interactions energy: -313.452 where: short stacking energy: -145.155 Base-Backbone interact. energy: -0.331 local terms energy: -135.915662 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -44.491 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -443.606997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.606997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.720568 (E_RNA) where: Base-Base interactions energy: -320.073 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.420 local terms energy: -129.227649 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -36.687 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -393.479433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.479433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.407597 (E_RNA) where: Base-Base interactions energy: -279.299 where: short stacking energy: -105.274 Base-Backbone interact. energy: -0.385 local terms energy: -117.724090 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -364.187233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.187233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.604754 (E_RNA) where: Base-Base interactions energy: -265.350 where: short stacking energy: -103.497 Base-Backbone interact. energy: 0.130 local terms energy: -103.384974 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -540.868633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.868633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790067 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.088 local terms energy: -162.911435 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 4.921 (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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -528.401965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.401965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.711687 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.242 local terms energy: -162.757013 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -515.354086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.354086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.973525 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -166.116 Base-Backbone interact. energy: -1.222 local terms energy: -155.528257 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -47.223 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -486.139283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.139283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.272830 (E_RNA) where: Base-Base interactions energy: -346.448 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.341 local terms energy: -147.484281 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -471.922547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.922547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.668419 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.033 local terms energy: -150.983764 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -444.645199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.645199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.380189 (E_RNA) where: Base-Base interactions energy: -323.322 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.054 local terms energy: -124.004515 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -39.998 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -458.085374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.085374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.701127 (E_RNA) where: Base-Base interactions energy: -313.075 where: short stacking energy: -122.511 Base-Backbone interact. energy: -1.521 local terms energy: -146.105916 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -34.621 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -435.456748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.456748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.817154 (E_RNA) where: Base-Base interactions energy: -308.267 where: short stacking energy: -124.174 Base-Backbone interact. energy: -0.704 local terms energy: -133.846489 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -30.492 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -386.350303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.350303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.918370 (E_RNA) where: Base-Base interactions energy: -272.061 where: short stacking energy: -115.505 Base-Backbone interact. energy: -0.461 local terms energy: -116.396103 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -27.923 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: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -375.331282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.331282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.139861 (E_RNA) where: Base-Base interactions energy: -270.015 where: short stacking energy: -105.670 Base-Backbone interact. energy: -0.462 local terms energy: -107.663637 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -23.690 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: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -540.719977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.676345 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.718 local terms energy: -157.480585 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -44.862 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -516.135570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.135570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.800414 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.663 local terms energy: -168.963688 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -505.200695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.200695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593400 (E_RNA) where: Base-Base interactions energy: -358.597 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.037 local terms energy: -154.958950 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 8.393 (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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -492.963507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.963507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.050901 (E_RNA) where: Base-Base interactions energy: -350.507 where: short stacking energy: -147.956 Base-Backbone interact. energy: 4.224 local terms energy: -151.768033 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -459.082041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.082041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.784415 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -141.300 Base-Backbone interact. energy: -0.669 local terms energy: -145.041368 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -456.092388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.092388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.404150 (E_RNA) where: Base-Base interactions energy: -333.046 where: short stacking energy: -138.989 Base-Backbone interact. energy: -0.435 local terms energy: -128.923741 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -37.596 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -446.028637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.028637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.888517 (E_RNA) where: Base-Base interactions energy: -315.884 where: short stacking energy: -120.720 Base-Backbone interact. energy: -0.281 local terms energy: -136.722844 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -433.091600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.091600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.653843 (E_RNA) where: Base-Base interactions energy: -300.421 where: short stacking energy: -127.141 Base-Backbone interact. energy: -0.672 local terms energy: -140.560244 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -410.132674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.132674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.960756 (E_RNA) where: Base-Base interactions energy: -288.294 where: short stacking energy: -123.840 Base-Backbone interact. energy: -0.851 local terms energy: -121.815539 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -33.339 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -382.820495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.820495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573123 (E_RNA) where: Base-Base interactions energy: -255.274 where: short stacking energy: -116.189 Base-Backbone interact. energy: 4.350 local terms energy: -133.649150 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -540.053595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.351139 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.172 local terms energy: -159.870508 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -527.059373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.059373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.245482 (E_RNA) where: Base-Base interactions energy: -356.541 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.500 local terms energy: -175.205297 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -510.128756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.128756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913112 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.692 local terms energy: -164.615503 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -457.336813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.336813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.940291 (E_RNA) where: Base-Base interactions energy: -317.296 where: short stacking energy: -139.736 Base-Backbone interact. energy: -0.685 local terms energy: -142.959272 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -500.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558506 (E_RNA) where: Base-Base interactions energy: -346.751 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.726 local terms energy: -157.080953 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -43.999 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -453.344063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.344063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.430737 (E_RNA) where: Base-Base interactions energy: -313.722 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.237 local terms energy: -145.471859 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -447.504821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.504821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.915505 (E_RNA) where: Base-Base interactions energy: -319.770 where: short stacking energy: -128.898 Base-Backbone interact. energy: -0.169 local terms energy: -133.976255 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -440.454411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.454411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.847295 (E_RNA) where: Base-Base interactions energy: -303.611 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.134 local terms energy: -142.102469 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -40.913 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: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -390.481368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.481368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.858868 (E_RNA) where: Base-Base interactions energy: -259.128 where: short stacking energy: -110.319 Base-Backbone interact. energy: -0.303 local terms energy: -132.427935 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -340.805976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.805976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.001515 (E_RNA) where: Base-Base interactions energy: -228.060 where: short stacking energy: -87.468 Base-Backbone interact. energy: 1.367 local terms energy: -120.308360 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -22.916 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -536.155841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.155841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.545416 (E_RNA) where: Base-Base interactions energy: -379.346 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.155 local terms energy: -162.045125 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -46.986 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -540.231333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.231333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.876337 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.403 local terms energy: -151.620388 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -45.021 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -509.244337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.507965 (E_RNA) where: Base-Base interactions energy: -347.700 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.142 local terms energy: -166.666359 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 5.264 (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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -495.268810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.268810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.461008 (E_RNA) where: Base-Base interactions energy: -350.638 where: short stacking energy: -154.041 Base-Backbone interact. energy: -1.202 local terms energy: -144.620719 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -41.042 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -484.475763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.475763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.217239 (E_RNA) where: Base-Base interactions energy: -339.843 where: short stacking energy: -138.867 Base-Backbone interact. energy: -1.424 local terms energy: -148.950192 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -39.891 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -467.004000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.004000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.482665 (E_RNA) where: Base-Base interactions energy: -326.531 where: short stacking energy: -128.912 Base-Backbone interact. energy: -0.109 local terms energy: -145.842660 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -444.757659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.757659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.594937 (E_RNA) where: Base-Base interactions energy: -317.537 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.526 local terms energy: -131.531317 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -35.971 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: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -419.782526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.782526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.061648 (E_RNA) where: Base-Base interactions energy: -306.630 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.225 local terms energy: -121.206766 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 8.279 (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: 44 Temperature: 1.300000 Total energy: -442.029133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.029133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.198052 (E_RNA) where: Base-Base interactions energy: -319.610 where: short stacking energy: -131.327 Base-Backbone interact. energy: -0.341 local terms energy: -129.247023 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -348.957753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.957753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.027618 (E_RNA) where: Base-Base interactions energy: -237.304 where: short stacking energy: -106.464 Base-Backbone interact. energy: 0.108 local terms energy: -113.831138 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -23.735 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -535.797030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.797030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015262 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -152.376 Base-Backbone interact. energy: 0.250 local terms energy: -157.674401 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -45.989 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: 45 Temperature: 0.950000 Total energy: -527.060971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.060971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420912 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.258 local terms energy: -157.778592 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 3.360 (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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -515.572337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.076502 (E_RNA) where: Base-Base interactions energy: -367.120 where: short stacking energy: -153.233 Base-Backbone interact. energy: -0.569 local terms energy: -155.387536 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 7.504 (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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -502.181752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.181752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.572405 (E_RNA) where: Base-Base interactions energy: -351.515 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.248 local terms energy: -157.809633 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -458.759143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.759143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.903807 (E_RNA) where: Base-Base interactions energy: -329.628 where: short stacking energy: -130.879 Base-Backbone interact. energy: 0.190 local terms energy: -135.465616 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -454.806224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.806224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.998298 (E_RNA) where: Base-Base interactions energy: -326.115 where: short stacking energy: -144.069 Base-Backbone interact. energy: -0.519 local terms energy: -134.364173 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -475.047213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.047213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.812725 (E_RNA) where: Base-Base interactions energy: -322.584 where: short stacking energy: -132.082 Base-Backbone interact. energy: -2.814 local terms energy: -153.414683 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 3.766 (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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -442.663892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.663892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.713616 (E_RNA) where: Base-Base interactions energy: -309.814 where: short stacking energy: -132.007 Base-Backbone interact. energy: -0.617 local terms energy: -140.281828 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -37.309 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -421.445408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.445408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.902717 (E_RNA) where: Base-Base interactions energy: -309.669 where: short stacking energy: -135.478 Base-Backbone interact. energy: -1.467 local terms energy: -117.766653 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -340.414961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.414961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.936930 (E_RNA) where: Base-Base interactions energy: -228.166 where: short stacking energy: -93.365 Base-Backbone interact. energy: -0.740 local terms energy: -116.030824 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -536.566149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346525 (E_RNA) where: Base-Base interactions energy: -379.387 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.171 local terms energy: -162.788740 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -46.797 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -529.366945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.366945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.418276 (E_RNA) where: Base-Base interactions energy: -377.037 where: short stacking energy: -158.573 Base-Backbone interact. energy: -1.458 local terms energy: -155.923262 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -480.516789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.516789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.344453 (E_RNA) where: Base-Base interactions energy: -338.141 where: short stacking energy: -154.653 Base-Backbone interact. energy: -1.353 local terms energy: -147.850695 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -42.324 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -493.832723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.832723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.245834 (E_RNA) where: Base-Base interactions energy: -340.411 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.023 local terms energy: -159.812441 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -467.763783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.763783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.647355 (E_RNA) where: Base-Base interactions energy: -334.505 where: short stacking energy: -137.166 Base-Backbone interact. energy: -0.386 local terms energy: -136.756405 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -459.136719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.136719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.843749 (E_RNA) where: Base-Base interactions energy: -323.290 where: short stacking energy: -134.669 Base-Backbone interact. energy: -0.184 local terms energy: -142.370500 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 6.707 (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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -449.169089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.169089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.330015 (E_RNA) where: Base-Base interactions energy: -317.010 where: short stacking energy: -144.102 Base-Backbone interact. energy: -1.539 local terms energy: -138.781654 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -454.417805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.417805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.614807 (E_RNA) where: Base-Base interactions energy: -327.692 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.157 local terms energy: -133.765737 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -432.074491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.074491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.535578 (E_RNA) where: Base-Base interactions energy: -300.746 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.257 local terms energy: -135.532359 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -34.007 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: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -355.680509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.680509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.090094 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -92.452 Base-Backbone interact. energy: -1.228 local terms energy: -112.745155 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -537.312625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.312625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687147 (E_RNA) where: Base-Base interactions energy: -379.038 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.767 local terms energy: -162.882211 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -46.035 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -535.322324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.322324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.850252 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.098 local terms energy: -159.100530 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -487.023283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.023283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.943619 (E_RNA) where: Base-Base interactions energy: -343.312 where: short stacking energy: -144.805 Base-Backbone interact. energy: -0.114 local terms energy: -148.518364 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -39.618 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: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -501.875108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.875108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.421393 (E_RNA) where: Base-Base interactions energy: -354.909 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.446 local terms energy: -153.066308 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -471.262424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.262424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.908194 (E_RNA) where: Base-Base interactions energy: -321.658 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.058 local terms energy: -155.192906 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -459.028894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.028894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.269944 (E_RNA) where: Base-Base interactions energy: -318.360 where: short stacking energy: -143.705 Base-Backbone interact. energy: 0.260 local terms energy: -148.169708 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -38.507 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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -438.968232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.968232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.018461 (E_RNA) where: Base-Base interactions energy: -309.132 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.151 local terms energy: -135.735507 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -36.819 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: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -430.102929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.102929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.796569 (E_RNA) where: Base-Base interactions energy: -299.250 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.039 local terms energy: -137.507507 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -42.269 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -443.877925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.877925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.632343 (E_RNA) where: Base-Base interactions energy: -320.959 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.218 local terms energy: -128.455316 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -42.380 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: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -363.412071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.412071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.424847 (E_RNA) where: Base-Base interactions energy: -250.165 where: short stacking energy: -104.665 Base-Backbone interact. energy: -0.766 local terms energy: -115.493307 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -543.737230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.737230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.268703 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.447 local terms energy: -163.565470 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -533.567446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.567446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.828695 (E_RNA) where: Base-Base interactions energy: -385.579 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.948 local terms energy: -154.301518 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -499.941912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.941912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.419906 (E_RNA) where: Base-Base interactions energy: -340.493 where: short stacking energy: -148.562 Base-Backbone interact. energy: 1.286 local terms energy: -166.212568 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -43.520 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: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -482.427638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.427638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.506881 (E_RNA) where: Base-Base interactions energy: -335.067 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.759 local terms energy: -150.681540 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -468.135945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.135945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.986771 (E_RNA) where: Base-Base interactions energy: -338.240 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.056 local terms energy: -132.691047 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -467.337213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.337213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.467137 (E_RNA) where: Base-Base interactions energy: -333.365 where: short stacking energy: -141.459 Base-Backbone interact. energy: -1.030 local terms energy: -139.072293 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -41.564 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -462.754340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.754340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.552056 (E_RNA) where: Base-Base interactions energy: -322.178 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.454 local terms energy: -143.919554 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -417.094764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.094764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.534275 (E_RNA) where: Base-Base interactions energy: -301.451 where: short stacking energy: -124.030 Base-Backbone interact. energy: -0.301 local terms energy: -120.781824 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -33.227 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -431.768218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.768218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.137161 (E_RNA) where: Base-Base interactions energy: -291.301 where: short stacking energy: -130.122 Base-Backbone interact. energy: -1.203 local terms energy: -146.633032 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -367.285496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.285496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.561644 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -92.488 Base-Backbone interact. energy: -1.406 local terms energy: -117.762741 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 4.276 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -542.812363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.812363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.356272 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.996 local terms energy: -163.292127 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -542.668985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.668985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667231 (E_RNA) where: Base-Base interactions energy: -385.549 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.824 local terms energy: -162.294236 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.761 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: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -505.418347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.418347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.373927 (E_RNA) where: Base-Base interactions energy: -363.552 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.500 local terms energy: -148.321765 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -490.187927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.187927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.260629 (E_RNA) where: Base-Base interactions energy: -333.321 where: short stacking energy: -144.854 Base-Backbone interact. energy: 0.769 local terms energy: -160.708689 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -47.627 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: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -470.179728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.179728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.451626 (E_RNA) where: Base-Base interactions energy: -329.784 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.158 local terms energy: -146.509626 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -40.386 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -468.732796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.732796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.422391 (E_RNA) where: Base-Base interactions energy: -330.825 where: short stacking energy: -127.121 Base-Backbone interact. energy: 2.223 local terms energy: -142.820427 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -454.466577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.466577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.832325 (E_RNA) where: Base-Base interactions energy: -329.837 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.480 local terms energy: -129.515199 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -35.132 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: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -432.481598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.481598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.569093 (E_RNA) where: Base-Base interactions energy: -302.576 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.186 local terms energy: -134.807361 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -410.357912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.357912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.467784 (E_RNA) where: Base-Base interactions energy: -284.017 where: short stacking energy: -116.487 Base-Backbone interact. energy: 0.985 local terms energy: -132.435684 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -390.010312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.010312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516028 (E_RNA) where: Base-Base interactions energy: -287.504 where: short stacking energy: -119.319 Base-Backbone interact. energy: -1.504 local terms energy: -102.508171 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -534.690269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.711602 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.911 local terms energy: -166.470249 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -45.204 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: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -531.944477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.944477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.899690 (E_RNA) where: Base-Base interactions energy: -378.190 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.102 local terms energy: -160.607112 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -509.580469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.580469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.136055 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.082 local terms energy: -162.153925 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -476.700446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.700446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.526390 (E_RNA) where: Base-Base interactions energy: -330.176 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.119 local terms energy: -151.231810 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -479.663701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.663701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.853127 (E_RNA) where: Base-Base interactions energy: -328.797 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.456 local terms energy: -157.599714 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -467.971058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.971058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.156023 (E_RNA) where: Base-Base interactions energy: -336.556 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.764 local terms energy: -137.836203 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -445.193821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.193821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.524552 (E_RNA) where: Base-Base interactions energy: -319.368 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.365 local terms energy: -133.791947 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -456.025330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.025330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.310844 (E_RNA) where: Base-Base interactions energy: -319.736 where: short stacking energy: -130.169 Base-Backbone interact. energy: 0.049 local terms energy: -142.623960 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -414.991710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.991710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.839832 (E_RNA) where: Base-Base interactions energy: -285.398 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.119 local terms energy: -131.322110 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -31.165 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: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -370.887603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.887603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.894266 (E_RNA) where: Base-Base interactions energy: -256.728 where: short stacking energy: -107.242 Base-Backbone interact. energy: -0.954 local terms energy: -115.212586 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -541.985774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.985774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.172515 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -154.847 Base-Backbone interact. energy: 1.282 local terms energy: -157.488672 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -533.293637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.293637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.666516 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.004 local terms energy: -157.486549 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -535.245518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.245518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.552410 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.184 local terms energy: -164.934151 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -482.951945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.951945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006158 (E_RNA) where: Base-Base interactions energy: -346.940 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.053 local terms energy: -142.012274 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -38.381 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: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -475.006612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.006612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.991049 (E_RNA) where: Base-Base interactions energy: -339.574 where: short stacking energy: -153.683 Base-Backbone interact. energy: -1.020 local terms energy: -140.397565 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -469.665389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.665389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.573077 (E_RNA) where: Base-Base interactions energy: -323.985 where: short stacking energy: -136.476 Base-Backbone interact. energy: -1.411 local terms energy: -149.177496 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -446.925351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.925351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.614352 (E_RNA) where: Base-Base interactions energy: -323.158 where: short stacking energy: -126.389 Base-Backbone interact. energy: -0.276 local terms energy: -132.179939 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 8.689 (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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -433.135360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.135360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.709094 (E_RNA) where: Base-Base interactions energy: -301.893 where: short stacking energy: -120.296 Base-Backbone interact. energy: -0.131 local terms energy: -136.685457 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -34.003 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: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -401.528325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.528325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.380927 (E_RNA) where: Base-Base interactions energy: -284.927 where: short stacking energy: -115.615 Base-Backbone interact. energy: -0.729 local terms energy: -116.725475 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -368.955052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.955052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.101074 (E_RNA) where: Base-Base interactions energy: -259.953 where: short stacking energy: -109.234 Base-Backbone interact. energy: -0.472 local terms energy: -110.676815 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -528.461442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.861253 (E_RNA) where: Base-Base interactions energy: -375.855 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.718 local terms energy: -158.288346 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -45.567 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -535.505580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.505580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175272 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.206 local terms energy: -165.896125 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -489.300247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.300247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.900190 (E_RNA) where: Base-Base interactions energy: -344.229 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.815 local terms energy: -151.856267 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -41.405 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: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -507.498405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.498405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.207545 (E_RNA) where: Base-Base interactions energy: -364.258 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.956 local terms energy: -148.993247 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -43.495 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -487.858707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.858707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.186425 (E_RNA) where: Base-Base interactions energy: -357.951 where: short stacking energy: -133.939 Base-Backbone interact. energy: -0.909 local terms energy: -135.326315 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -462.908281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.908281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.773767 (E_RNA) where: Base-Base interactions energy: -327.230 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.002 local terms energy: -143.541777 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -445.275834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.275834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.676123 (E_RNA) where: Base-Base interactions energy: -319.835 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.200 local terms energy: -133.641112 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -358.398695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.398695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.055098 (E_RNA) where: Base-Base interactions energy: -246.836 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.455 local terms energy: -114.764199 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -378.513553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.513553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.507630 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -107.301 Base-Backbone interact. energy: -0.237 local terms energy: -116.903378 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -356.643450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.643450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.826665 (E_RNA) where: Base-Base interactions energy: -258.090 where: short stacking energy: -101.595 Base-Backbone interact. energy: 0.060 local terms energy: -103.796807 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -525.554468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.554468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.644149 (E_RNA) where: Base-Base interactions energy: -379.582 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.145 local terms energy: -151.917995 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -36.457 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -512.282117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.282117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.787040 (E_RNA) where: Base-Base interactions energy: -365.153 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.449 local terms energy: -154.185242 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -47.834 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: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -527.151497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.151497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.839120 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.073 local terms energy: -158.582873 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -46.315 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -512.520095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.520095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056421 (E_RNA) where: Base-Base interactions energy: -352.447 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.125 local terms energy: -166.483944 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -493.966887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.966887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.020766 (E_RNA) where: Base-Base interactions energy: -345.545 where: short stacking energy: -146.488 Base-Backbone interact. energy: -1.169 local terms energy: -154.306058 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -482.512398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.512398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.568928 (E_RNA) where: Base-Base interactions energy: -332.609 where: short stacking energy: -155.253 Base-Backbone interact. energy: 0.129 local terms energy: -156.089246 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -50.701 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -446.083341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.083341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.493629 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -134.997 Base-Backbone interact. energy: -0.201 local terms energy: -116.462219 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -37.722 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: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -426.527964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.527964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.753832 (E_RNA) where: Base-Base interactions energy: -317.455 where: short stacking energy: -129.840 Base-Backbone interact. energy: -0.399 local terms energy: -115.899593 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -385.197474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.197474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.526885 (E_RNA) where: Base-Base interactions energy: -263.477 where: short stacking energy: -107.083 Base-Backbone interact. energy: -0.322 local terms energy: -124.727945 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -372.150113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.150113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.089974 (E_RNA) where: Base-Base interactions energy: -254.241 where: short stacking energy: -103.834 Base-Backbone interact. energy: -0.413 local terms energy: -121.436750 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -28.952 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -536.018361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.018361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.178588 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -169.002 Base-Backbone interact. energy: -1.085 local terms energy: -166.617321 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -517.488915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.488915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.302204 (E_RNA) where: Base-Base interactions energy: -353.647 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.964 local terms energy: -170.691216 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -521.778558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.778558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.181892 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.299 local terms energy: -148.861515 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -44.193 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: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -514.027986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.027986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.836787 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.100 local terms energy: -144.024960 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 3.809 (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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -473.331489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.331489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.755878 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.073 local terms energy: -156.178787 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -41.190 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -456.775406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.775406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.127001 (E_RNA) where: Base-Base interactions energy: -319.565 where: short stacking energy: -138.301 Base-Backbone interact. energy: -0.614 local terms energy: -144.948014 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -39.718 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -461.973310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.973310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.193440 (E_RNA) where: Base-Base interactions energy: -327.391 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.522 local terms energy: -141.280582 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -455.827754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.827754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.833802 (E_RNA) where: Base-Base interactions energy: -325.337 where: short stacking energy: -137.976 Base-Backbone interact. energy: -0.031 local terms energy: -136.465663 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -40.156 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: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -389.197807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.197807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.478698 (E_RNA) where: Base-Base interactions energy: -282.561 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.859 local terms energy: -107.058957 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -350.432674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.432674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.566711 (E_RNA) where: Base-Base interactions energy: -236.380 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.179 local terms energy: -116.007364 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -532.522701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.522701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147529 (E_RNA) where: Base-Base interactions energy: -365.718 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.751 local terms energy: -172.678585 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.367 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -529.404140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.404140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.339143 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.444 local terms energy: -160.002980 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.769 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: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -501.496238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.496238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.750559 (E_RNA) where: Base-Base interactions energy: -356.252 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.005 local terms energy: -151.494329 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -518.221902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.221902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.137437 (E_RNA) where: Base-Base interactions energy: -369.579 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.314 local terms energy: -153.244508 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -487.754316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.754316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219382 (E_RNA) where: Base-Base interactions energy: -338.689 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.168 local terms energy: -155.362454 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -471.123524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.123524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.850689 (E_RNA) where: Base-Base interactions energy: -328.387 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.456 local terms energy: -150.007621 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -41.129 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: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -445.796909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.796909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.029345 (E_RNA) where: Base-Base interactions energy: -319.602 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.023 local terms energy: -134.404816 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 8.232 (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: 55 Temperature: 1.250000 Total energy: -421.364577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.364577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.534001 (E_RNA) where: Base-Base interactions energy: -298.670 where: short stacking energy: -103.306 Base-Backbone interact. energy: -1.286 local terms energy: -124.577655 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -417.254403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.754809 (E_RNA) where: Base-Base interactions energy: -294.183 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.037 local terms energy: -125.534514 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -29.281 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -348.959663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.959663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.368616 (E_RNA) where: Base-Base interactions energy: -248.001 where: short stacking energy: -102.871 Base-Backbone interact. energy: -0.269 local terms energy: -106.098495 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -17.866 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: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -531.614585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.614585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.589633 (E_RNA) where: Base-Base interactions energy: -373.351 where: short stacking energy: -153.335 Base-Backbone interact. energy: 0.134 local terms energy: -162.372209 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 3.975 (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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -513.264227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.264227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.215364 (E_RNA) where: Base-Base interactions energy: -352.810 where: short stacking energy: -148.238 Base-Backbone interact. energy: 0.704 local terms energy: -168.109444 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -536.038939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.038939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.368021 (E_RNA) where: Base-Base interactions energy: -376.024 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.442 local terms energy: -165.901598 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -45.907 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -503.941574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.941574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787035 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.185 local terms energy: -141.524145 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 3.845 (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: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -495.353061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.353061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.061496 (E_RNA) where: Base-Base interactions energy: -349.955 where: short stacking energy: -145.209 Base-Backbone interact. energy: -1.253 local terms energy: -150.853233 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -37.558 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -473.684010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.684010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222680 (E_RNA) where: Base-Base interactions energy: -347.117 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.724 local terms energy: -133.382445 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -44.785 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -435.173272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.173272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.810532 (E_RNA) where: Base-Base interactions energy: -316.352 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.550 local terms energy: -121.908356 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -35.875 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -416.583488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.583488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.121956 (E_RNA) where: Base-Base interactions energy: -283.002 where: short stacking energy: -109.716 Base-Backbone interact. energy: -0.615 local terms energy: -137.505255 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -366.121800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.121800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014703 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -103.113 Base-Backbone interact. energy: -0.994 local terms energy: -103.718146 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -24.407 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -400.853651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.853651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.857587 (E_RNA) where: Base-Base interactions energy: -293.007 where: short stacking energy: -124.185 Base-Backbone interact. energy: -0.097 local terms energy: -113.753598 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -35.738 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: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -534.933222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.933222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.346270 (E_RNA) where: Base-Base interactions energy: -372.654 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.704 local terms energy: -166.988447 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -522.394839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.716609 (E_RNA) where: Base-Base interactions energy: -376.836 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.344 local terms energy: -151.536216 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -44.779 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: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -492.434534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.434534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.876524 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -141.171 Base-Backbone interact. energy: -0.475 local terms energy: -155.503403 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -490.562569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.562569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.835085 (E_RNA) where: Base-Base interactions energy: -342.861 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.236 local terms energy: -155.738125 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -489.394624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.394624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.911899 (E_RNA) where: Base-Base interactions energy: -342.501 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.639 local terms energy: -150.772169 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -49.289 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -490.128693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.386982 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.297 local terms energy: -142.451556 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -46.712 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -428.600260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.600260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.883581 (E_RNA) where: Base-Base interactions energy: -309.590 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.289 local terms energy: -126.004304 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -413.224635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.224635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.655423 (E_RNA) where: Base-Base interactions energy: -290.194 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.294 local terms energy: -125.167066 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -32.446 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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -403.471286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.471286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.712940 (E_RNA) where: Base-Base interactions energy: -286.074 where: short stacking energy: -121.735 Base-Backbone interact. energy: 0.255 local terms energy: -119.894746 where: bonds (distance) C4'-P energy: -7.509 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -438.746158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.746158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.879260 (E_RNA) where: Base-Base interactions energy: -318.770 where: short stacking energy: -121.061 Base-Backbone interact. energy: 0.580 local terms energy: -126.689232 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -531.349446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.349446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.316756 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -168.289 Base-Backbone interact. energy: 0.239 local terms energy: -159.779901 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -46.170 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: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -531.836367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.836367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358946 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.193 local terms energy: -167.644111 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -514.347606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.347606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.894934 (E_RNA) where: Base-Base interactions energy: -371.128 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.064 local terms energy: -148.702616 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -497.382774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.382774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.141896 (E_RNA) where: Base-Base interactions energy: -354.395 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.067 local terms energy: -150.679994 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -45.012 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -488.495194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948495 (E_RNA) where: Base-Base interactions energy: -350.155 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.967 local terms energy: -144.827313 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -482.476923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.476923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.853279 (E_RNA) where: Base-Base interactions energy: -350.483 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.033 local terms energy: -135.336897 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -393.209204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.209204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.714632 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.512 local terms energy: -129.227398 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -423.190081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.190081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.873812 (E_RNA) where: Base-Base interactions energy: -306.978 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.903 local terms energy: -122.992846 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -392.359123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.359123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.165746 (E_RNA) where: Base-Base interactions energy: -261.680 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.579 local terms energy: -132.907022 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -405.494497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.494497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.108568 (E_RNA) where: Base-Base interactions energy: -297.009 where: short stacking energy: -109.361 Base-Backbone interact. energy: -0.585 local terms energy: -113.514332 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -33.460 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -543.223465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564714 (E_RNA) where: Base-Base interactions energy: -381.551 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.792 local terms energy: -167.221616 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -521.694724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.694724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.274325 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.062 local terms energy: -165.044001 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -46.685 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -515.227087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.227087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.062675 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.305 local terms energy: -163.984161 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -506.193029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.193029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.595665 (E_RNA) where: Base-Base interactions energy: -357.964 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.052 local terms energy: -152.579024 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -506.612945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.612945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.186390 (E_RNA) where: Base-Base interactions energy: -365.033 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.134 local terms energy: -147.019072 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -465.278934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.278934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.929517 (E_RNA) where: Base-Base interactions energy: -317.677 where: short stacking energy: -143.294 Base-Backbone interact. energy: 0.957 local terms energy: -154.209036 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -421.924828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.924828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.142008 (E_RNA) where: Base-Base interactions energy: -290.586 where: short stacking energy: -126.290 Base-Backbone interact. energy: -0.193 local terms energy: -135.362710 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -432.374802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.374802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.171715 (E_RNA) where: Base-Base interactions energy: -301.867 where: short stacking energy: -119.949 Base-Backbone interact. energy: -1.105 local terms energy: -135.199373 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -366.850515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.850515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.577329 (E_RNA) where: Base-Base interactions energy: -251.526 where: short stacking energy: -104.416 Base-Backbone interact. energy: -0.118 local terms energy: -116.932846 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -368.611267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.611267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.448853 (E_RNA) where: Base-Base interactions energy: -252.501 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.621 local terms energy: -119.326181 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -546.699805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.053193 (E_RNA) where: Base-Base interactions energy: -384.942 where: short stacking energy: -164.580 Base-Backbone interact. energy: -1.113 local terms energy: -166.998537 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -44.518 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: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -526.357040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.357040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.810029 (E_RNA) where: Base-Base interactions energy: -374.012 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.632 local terms energy: -159.166052 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -518.004054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.004054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.052893 (E_RNA) where: Base-Base interactions energy: -368.555 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.888 local terms energy: -155.610541 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -515.922974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.922974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.346814 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.720 local terms energy: -144.526083 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -46.764 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -479.546277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.546277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.215402 (E_RNA) where: Base-Base interactions energy: -339.315 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.055 local terms energy: -146.846041 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -47.402 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -466.176502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.176502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.334291 (E_RNA) where: Base-Base interactions energy: -320.572 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.958 local terms energy: -150.804302 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -450.259530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.259530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.861220 (E_RNA) where: Base-Base interactions energy: -312.402 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.281 local terms energy: -145.177743 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -39.557 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -416.112331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.112331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.084344 (E_RNA) where: Base-Base interactions energy: -290.414 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.144 local terms energy: -127.525607 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -378.356393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.356393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.169628 (E_RNA) where: Base-Base interactions energy: -263.308 where: short stacking energy: -101.111 Base-Backbone interact. energy: 1.144 local terms energy: -122.004757 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -25.889 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: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -338.534503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.534503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.251697 (E_RNA) where: Base-Base interactions energy: -231.596 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.502 local terms energy: -109.153867 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -22.765 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -544.137365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.137365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644254 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.297 local terms energy: -161.256886 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -536.120070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.120070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.920890 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.157 local terms energy: -167.653685 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -506.027490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.027490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.377822 (E_RNA) where: Base-Base interactions energy: -371.572 where: short stacking energy: -139.948 Base-Backbone interact. energy: 0.313 local terms energy: -142.118383 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -44.242 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -521.594290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.594290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.401175 (E_RNA) where: Base-Base interactions energy: -373.149 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.179 local terms energy: -154.073383 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -474.775671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.775671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.437251 (E_RNA) where: Base-Base interactions energy: -331.653 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.621 local terms energy: -149.163890 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -43.975 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -500.921277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.921277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.336383 (E_RNA) where: Base-Base interactions energy: -340.483 where: short stacking energy: -150.984 Base-Backbone interact. energy: -0.014 local terms energy: -163.839336 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.198 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -465.800079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.800079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.071553 (E_RNA) where: Base-Base interactions energy: -324.439 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.192 local terms energy: -144.440832 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -45.760 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: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -378.638607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.638607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.700754 (E_RNA) where: Base-Base interactions energy: -258.895 where: short stacking energy: -103.201 Base-Backbone interact. energy: -0.953 local terms energy: -120.852787 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -362.901728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.901728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.767157 (E_RNA) where: Base-Base interactions energy: -239.675 where: short stacking energy: -102.201 Base-Backbone interact. energy: 0.105 local terms energy: -126.197699 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -384.424119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.246426 (E_RNA) where: Base-Base interactions energy: -255.895 where: short stacking energy: -109.348 Base-Backbone interact. energy: -0.220 local terms energy: -129.131378 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -542.863130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.863130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873182 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.969 local terms energy: -165.382794 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.526 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -529.002943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.002943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.560704 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.968 local terms energy: -160.221832 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -45.986 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: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -525.415264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.415264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.800463 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.517 local terms energy: -165.016893 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -43.920 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -495.091680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.091680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.384226 (E_RNA) where: Base-Base interactions energy: -358.608 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.256 local terms energy: -143.520123 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -45.278 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -470.150180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.150180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.609581 (E_RNA) where: Base-Base interactions energy: -331.101 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.857 local terms energy: -145.651660 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -40.863 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -478.895517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.895517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.457172 (E_RNA) where: Base-Base interactions energy: -339.150 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.025 local terms energy: -146.282607 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -449.608182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.608182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.574114 (E_RNA) where: Base-Base interactions energy: -315.340 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.405 local terms energy: -138.829966 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -39.136 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -360.461437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.461437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.182164 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -109.831 Base-Backbone interact. energy: -0.231 local terms energy: -103.846521 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -22.400 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -375.594684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.594684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.950268 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -120.496 Base-Backbone interact. energy: -0.113 local terms energy: -113.553093 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -386.536051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.536051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.250985 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.559 local terms energy: -128.560422 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -34.631 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -538.726894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.726894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787850 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.290 local terms energy: -158.739102 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -529.568332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.568332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996488 (E_RNA) where: Base-Base interactions energy: -372.810 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.267 local terms energy: -159.920092 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -43.414 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -517.826559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.826559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.985718 (E_RNA) where: Base-Base interactions energy: -357.113 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.107 local terms energy: -165.765744 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -497.664426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.664426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.939681 (E_RNA) where: Base-Base interactions energy: -353.141 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.072 local terms energy: -149.727272 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -43.264 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -488.297902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.297902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.096232 (E_RNA) where: Base-Base interactions energy: -344.626 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.170 local terms energy: -148.299481 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -465.811044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.811044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.475439 (E_RNA) where: Base-Base interactions energy: -321.540 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.060 local terms energy: -152.875161 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -44.014 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: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -447.909388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.909388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.561112 (E_RNA) where: Base-Base interactions energy: -310.166 where: short stacking energy: -129.941 Base-Backbone interact. energy: -0.541 local terms energy: -143.854083 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -41.856 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: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -420.917365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.917365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.609180 (E_RNA) where: Base-Base interactions energy: -285.807 where: short stacking energy: -122.499 Base-Backbone interact. energy: 0.157 local terms energy: -136.959760 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 1.692 (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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -383.734198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.734198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.094105 (E_RNA) where: Base-Base interactions energy: -270.935 where: short stacking energy: -121.207 Base-Backbone interact. energy: -0.623 local terms energy: -113.536233 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -408.837826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.837826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.789142 (E_RNA) where: Base-Base interactions energy: -283.562 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.504 local terms energy: -125.723607 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -538.631948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.631948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.049291 (E_RNA) where: Base-Base interactions energy: -382.419 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.366 local terms energy: -161.264180 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.318 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -532.666625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.666625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.162095 (E_RNA) where: Base-Base interactions energy: -378.306 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.264 local terms energy: -158.592589 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -46.272 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: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -485.985188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.985188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.298814 (E_RNA) where: Base-Base interactions energy: -341.036 where: short stacking energy: -141.999 Base-Backbone interact. energy: -1.370 local terms energy: -149.892649 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -514.092096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.092096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463438 (E_RNA) where: Base-Base interactions energy: -367.469 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.063 local terms energy: -153.931634 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -468.045657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.045657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.017824 (E_RNA) where: Base-Base interactions energy: -324.282 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.593 local terms energy: -147.142610 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -461.761288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.761288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.783402 (E_RNA) where: Base-Base interactions energy: -328.563 where: short stacking energy: -141.006 Base-Backbone interact. energy: 0.262 local terms energy: -141.482266 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -461.985382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.985382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.876002 (E_RNA) where: Base-Base interactions energy: -325.681 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.177 local terms energy: -141.017981 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -43.075 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -397.158922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.158922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.253548 (E_RNA) where: Base-Base interactions energy: -284.901 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.033 local terms energy: -114.319585 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -381.696816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.696816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.026744 (E_RNA) where: Base-Base interactions energy: -275.031 where: short stacking energy: -114.692 Base-Backbone interact. energy: -0.342 local terms energy: -109.653596 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 3.330 (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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -374.807934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.807934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.904345 (E_RNA) where: Base-Base interactions energy: -270.730 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.895 local terms energy: -105.279074 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -26.401 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -535.471677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.471677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.155332 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.070 local terms energy: -159.815950 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -43.712 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -531.175479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.175479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897892 (E_RNA) where: Base-Base interactions energy: -379.752 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.479 local terms energy: -154.666976 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -43.014 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -509.820100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.820100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.145165 (E_RNA) where: Base-Base interactions energy: -357.918 where: short stacking energy: -152.204 Base-Backbone interact. energy: -1.634 local terms energy: -157.593073 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -508.463129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.463129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.137206 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.043 local terms energy: -157.444602 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -44.438 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: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -445.752963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.752963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.072152 (E_RNA) where: Base-Base interactions energy: -297.944 where: short stacking energy: -120.606 Base-Backbone interact. energy: -0.230 local terms energy: -149.898486 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -484.762615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.762615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.275210 (E_RNA) where: Base-Base interactions energy: -346.923 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.832 local terms energy: -143.519486 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.875 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -439.408708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.408708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.245217 (E_RNA) where: Base-Base interactions energy: -303.044 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.337 local terms energy: -143.864481 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.978 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -411.545835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.545835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.801320 (E_RNA) where: Base-Base interactions energy: -283.001 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.447 local terms energy: -130.353236 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -34.653 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -367.857124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.857124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.367165 (E_RNA) where: Base-Base interactions energy: -253.326 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.523 local terms energy: -117.517637 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -22.047 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -377.616664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.616664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.692659 (E_RNA) where: Base-Base interactions energy: -267.328 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.170 local terms energy: -114.194155 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -538.633914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.633914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665489 (E_RNA) where: Base-Base interactions energy: -377.802 where: short stacking energy: -173.762 Base-Backbone interact. energy: -0.102 local terms energy: -165.761333 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -48.606 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -537.196125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.652635 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.168 local terms energy: -164.115789 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -499.402054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.402054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.142357 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.239 local terms energy: -149.654960 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -42.710 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -513.577956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.577956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.835626 (E_RNA) where: Base-Base interactions energy: -352.122 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.126 local terms energy: -166.587893 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.723 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -478.676803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.676803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.503579 (E_RNA) where: Base-Base interactions energy: -335.267 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.068 local terms energy: -151.167637 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -446.551231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.551231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.123660 (E_RNA) where: Base-Base interactions energy: -301.290 where: short stacking energy: -115.192 Base-Backbone interact. energy: -1.248 local terms energy: -146.585029 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -421.140151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.140151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.943040 (E_RNA) where: Base-Base interactions energy: -287.332 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.256 local terms energy: -135.355620 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 1.803 (S_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: 66 Temperature: 1.250000 Total energy: -438.457533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.457533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.326105 (E_RNA) where: Base-Base interactions energy: -316.529 where: short stacking energy: -136.182 Base-Backbone interact. energy: -0.078 local terms energy: -128.718990 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -33.831 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -378.845086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.845086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.657479 (E_RNA) where: Base-Base interactions energy: -261.065 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.351 local terms energy: -119.241316 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -342.130191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.130191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.822922 (E_RNA) where: Base-Base interactions energy: -232.291 where: short stacking energy: -105.050 Base-Backbone interact. energy: -0.234 local terms energy: -113.297637 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -529.440124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.440124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.680492 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.628 local terms energy: -162.627285 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.084 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -532.020077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.862167 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.059 local terms energy: -156.580317 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -47.301 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -501.329185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.329185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.227052 (E_RNA) where: Base-Base interactions energy: -350.709 where: short stacking energy: -159.434 Base-Backbone interact. energy: 1.755 local terms energy: -160.273580 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 7.898 (S_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: 67 Temperature: 1.050000 Total energy: -487.177183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.177183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.842066 (E_RNA) where: Base-Base interactions energy: -343.427 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.112 local terms energy: -151.302607 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -476.158661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.158661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.061115 (E_RNA) where: Base-Base interactions energy: -333.489 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.980 local terms energy: -147.592446 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -43.730 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: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -435.102906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.102906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.143918 (E_RNA) where: Base-Base interactions energy: -306.842 where: short stacking energy: -134.702 Base-Backbone interact. energy: -1.845 local terms energy: -128.457886 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -32.562 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: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -404.399234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.399234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.807098 (E_RNA) where: Base-Base interactions energy: -279.078 where: short stacking energy: -125.485 Base-Backbone interact. energy: -1.077 local terms energy: -126.652384 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -445.701411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.701411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.455814 (E_RNA) where: Base-Base interactions energy: -324.327 where: short stacking energy: -139.209 Base-Backbone interact. energy: -0.653 local terms energy: -126.475916 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -40.526 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: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -398.589020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.589020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.901981 (E_RNA) where: Base-Base interactions energy: -285.031 where: short stacking energy: -111.024 Base-Backbone interact. energy: 1.012 local terms energy: -115.882436 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -28.205 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -338.210641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.210641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.588529 (E_RNA) where: Base-Base interactions energy: -237.712 where: short stacking energy: -96.902 Base-Backbone interact. energy: 0.852 local terms energy: -109.728545 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -541.531919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.531919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.085170 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.004 local terms energy: -164.773064 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -527.383466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.383466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.743604 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.439 local terms energy: -163.855133 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -45.810 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: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -514.540634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.540634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823208 (E_RNA) where: Base-Base interactions energy: -357.244 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.633 local terms energy: -163.946381 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -481.785377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.785377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.383732 (E_RNA) where: Base-Base interactions energy: -339.401 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.580 local terms energy: -149.403401 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -446.214736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.214736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.522032 (E_RNA) where: Base-Base interactions energy: -301.967 where: short stacking energy: -135.149 Base-Backbone interact. energy: 0.084 local terms energy: -147.638953 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 3.307 (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: 68 Temperature: 1.150000 Total energy: -465.558342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.558342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.544262 (E_RNA) where: Base-Base interactions energy: -332.063 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.937 local terms energy: -139.544120 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -38.683 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: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -452.581758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.581758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.570762 (E_RNA) where: Base-Base interactions energy: -324.470 where: short stacking energy: -132.520 Base-Backbone interact. energy: -0.029 local terms energy: -134.071643 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -44.352 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -427.565055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.565055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.211027 (E_RNA) where: Base-Base interactions energy: -307.759 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.061 local terms energy: -125.391383 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -394.960314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.960314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.391241 (E_RNA) where: Base-Base interactions energy: -273.546 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.706 local terms energy: -122.139126 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -22.375 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -337.990613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.990613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.581805 (E_RNA) where: Base-Base interactions energy: -236.888 where: short stacking energy: -92.825 Base-Backbone interact. energy: -1.146 local terms energy: -106.548542 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -21.950 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -538.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446110 (E_RNA) where: Base-Base interactions energy: -385.240 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.304 local terms energy: -156.902198 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -529.405691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.405691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.530771 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.296 local terms energy: -167.060947 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.489 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: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -509.236224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.236224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.886361 (E_RNA) where: Base-Base interactions energy: -347.459 where: short stacking energy: -142.212 Base-Backbone interact. energy: -0.043 local terms energy: -165.384143 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 3.650 (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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -474.004367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.004367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.950273 (E_RNA) where: Base-Base interactions energy: -326.992 where: short stacking energy: -142.414 Base-Backbone interact. energy: 0.668 local terms energy: -149.626001 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -497.106701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.106701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.928823 (E_RNA) where: Base-Base interactions energy: -345.909 where: short stacking energy: -139.957 Base-Backbone interact. energy: -0.856 local terms energy: -156.163584 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -44.594 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: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -473.215834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.215834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.837270 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -138.794 Base-Backbone interact. energy: 0.567 local terms energy: -146.656655 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -41.188 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -466.646539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.646539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.725337 (E_RNA) where: Base-Base interactions energy: -316.117 where: short stacking energy: -132.239 Base-Backbone interact. energy: 0.614 local terms energy: -154.222705 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -454.584943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.584943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.679162 (E_RNA) where: Base-Base interactions energy: -320.646 where: short stacking energy: -141.907 Base-Backbone interact. energy: 0.071 local terms energy: -141.103980 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -43.327 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: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -372.565975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.565975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.643731 (E_RNA) where: Base-Base interactions energy: -263.842 where: short stacking energy: -107.479 Base-Backbone interact. energy: 1.853 local terms energy: -115.655111 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -18.877 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -412.371913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.371913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.908279 (E_RNA) where: Base-Base interactions energy: -285.181 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.251 local terms energy: -131.476209 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -40.823 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: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -536.612197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.612197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.239623 (E_RNA) where: Base-Base interactions energy: -376.013 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.798 local terms energy: -164.428395 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -522.287719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.287719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.554300 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.810 local terms energy: -155.350838 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -512.689865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.689865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116450 (E_RNA) where: Base-Base interactions energy: -353.732 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.244 local terms energy: -164.140921 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -456.698385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.698385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.083007 (E_RNA) where: Base-Base interactions energy: -312.377 where: short stacking energy: -138.445 Base-Backbone interact. energy: -1.164 local terms energy: -146.541537 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -41.021 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -489.128167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.128167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.516029 (E_RNA) where: Base-Base interactions energy: -341.733 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.203 local terms energy: -154.580057 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -476.421576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.421576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.394214 (E_RNA) where: Base-Base interactions energy: -335.120 where: short stacking energy: -137.495 Base-Backbone interact. energy: -0.621 local terms energy: -145.653309 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -466.117135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.117135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.287393 (E_RNA) where: Base-Base interactions energy: -322.794 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.222 local terms energy: -147.272327 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -440.897622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.897622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.817911 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -135.259 Base-Backbone interact. energy: -1.316 local terms energy: -121.722987 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -34.958 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -439.990669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.990669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.899196 (E_RNA) where: Base-Base interactions energy: -302.103 where: short stacking energy: -127.681 Base-Backbone interact. energy: -1.015 local terms energy: -141.781781 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -39.061 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: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -351.639303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.639303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.679602 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.645 local terms energy: -117.138025 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -25.679 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: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -527.575821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.575821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.011145 (E_RNA) where: Base-Base interactions energy: -371.775 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.677 local terms energy: -160.558535 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -538.817133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.817133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399763 (E_RNA) where: Base-Base interactions energy: -378.305 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.048 local terms energy: -166.046934 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -504.673935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.673935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056964 (E_RNA) where: Base-Base interactions energy: -353.536 where: short stacking energy: -159.434 Base-Backbone interact. energy: 0.531 local terms energy: -157.051830 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -45.190 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -510.406551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.406551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.422486 (E_RNA) where: Base-Base interactions energy: -368.331 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.031 local terms energy: -149.061053 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -452.565692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.565692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.764704 (E_RNA) where: Base-Base interactions energy: -319.669 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.760 local terms energy: -138.335294 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -477.186007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.065226 (E_RNA) where: Base-Base interactions energy: -335.777 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.491 local terms energy: -144.796524 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. 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: -409.980839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.980839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.638925 (E_RNA) where: Base-Base interactions energy: -292.695 where: short stacking energy: -119.133 Base-Backbone interact. energy: -1.987 local terms energy: -116.956814 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -24.650 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -433.286299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.286299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.606281 (E_RNA) where: Base-Base interactions energy: -315.278 where: short stacking energy: -133.873 Base-Backbone interact. energy: -0.020 local terms energy: -125.308684 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 7.320 (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: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -434.390581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.390581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.897772 (E_RNA) where: Base-Base interactions energy: -301.394 where: short stacking energy: -125.375 Base-Backbone interact. energy: -0.110 local terms energy: -136.393983 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -39.162 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: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -367.493825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.493825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.687078 (E_RNA) where: Base-Base interactions energy: -253.451 where: short stacking energy: -110.068 Base-Backbone interact. energy: 2.446 local terms energy: -118.682162 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -544.775895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.775895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721690 (E_RNA) where: Base-Base interactions energy: -383.360 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.021 local terms energy: -167.341370 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.017 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -530.852967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.852967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.825738 (E_RNA) where: Base-Base interactions energy: -385.266 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.645 local terms energy: -150.914568 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -512.790625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.790625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.888118 (E_RNA) where: Base-Base interactions energy: -362.761 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.028 local terms energy: -155.099293 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -48.696 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: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -495.173485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.173485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.160723 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.799 local terms energy: -154.544648 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -44.323 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -459.424599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.424599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.550598 (E_RNA) where: Base-Base interactions energy: -323.979 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.131 local terms energy: -141.440300 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -443.962607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.962607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.416467 (E_RNA) where: Base-Base interactions energy: -302.794 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.250 local terms energy: -143.372537 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -452.032937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.032937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.338858 (E_RNA) where: Base-Base interactions energy: -314.405 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.531 local terms energy: -143.402756 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 6.306 (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: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -430.054664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.054664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.905067 (E_RNA) where: Base-Base interactions energy: -307.226 where: short stacking energy: -129.794 Base-Backbone interact. energy: -1.681 local terms energy: -122.998786 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 1.850 (S_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: 72 Temperature: 1.300000 Total energy: -421.974512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.974512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.715700 (E_RNA) where: Base-Base interactions energy: -298.645 where: short stacking energy: -114.300 Base-Backbone interact. energy: 0.051 local terms energy: -128.122127 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -23.017 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: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -354.497203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.497203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.682492 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -95.901 Base-Backbone interact. energy: 1.273 local terms energy: -103.974240 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -537.423031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.423031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.164762 (E_RNA) where: Base-Base interactions energy: -379.415 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.573 local terms energy: -162.176811 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -50.745 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: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -525.075122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.550263 (E_RNA) where: Base-Base interactions energy: -366.261 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.240 local terms energy: -165.048863 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -46.975 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -521.129805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.088848 (E_RNA) where: Base-Base interactions energy: -363.724 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.163 local terms energy: -164.201713 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -491.629370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.629370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.978960 (E_RNA) where: Base-Base interactions energy: -340.702 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.281 local terms energy: -155.995488 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 5.350 (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: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -464.644597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.644597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.436934 (E_RNA) where: Base-Base interactions energy: -331.504 where: short stacking energy: -156.974 Base-Backbone interact. energy: 0.301 local terms energy: -140.234256 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -42.717 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: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -473.196238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.196238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.220883 (E_RNA) where: Base-Base interactions energy: -325.024 where: short stacking energy: -143.980 Base-Backbone interact. energy: -0.566 local terms energy: -153.631013 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -434.734190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.734190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.807005 (E_RNA) where: Base-Base interactions energy: -305.991 where: short stacking energy: -132.029 Base-Backbone interact. energy: -1.435 local terms energy: -129.380489 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -26.792 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -448.581898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.581898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.382423 (E_RNA) where: Base-Base interactions energy: -319.038 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.359 local terms energy: -133.985392 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -37.339 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -406.932069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.932069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.764342 (E_RNA) where: Base-Base interactions energy: -293.744 where: short stacking energy: -110.343 Base-Backbone interact. energy: 1.173 local terms energy: -117.193716 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -357.692555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.692555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.470463 (E_RNA) where: Base-Base interactions energy: -258.939 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.622 local terms energy: -99.909546 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -19.658 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: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -535.010040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.441946 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.368 local terms energy: -159.382268 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 5.432 (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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -521.668738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.668738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445855 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -155.720 Base-Backbone interact. energy: -1.446 local terms energy: -170.253801 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 6.777 (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: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -509.088245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.916351 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -139.465 Base-Backbone interact. energy: 0.473 local terms energy: -155.248348 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -495.184135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.184135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.080573 (E_RNA) where: Base-Base interactions energy: -348.525 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.728 local terms energy: -152.827304 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -462.476025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.476025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.408610 (E_RNA) where: Base-Base interactions energy: -316.560 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.139 local terms energy: -152.709768 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -39.765 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -465.215358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.215358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.329333 (E_RNA) where: Base-Base interactions energy: -320.032 where: short stacking energy: -147.549 Base-Backbone interact. energy: -1.107 local terms energy: -149.190370 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -444.195927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.195927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.123183 (E_RNA) where: Base-Base interactions energy: -317.661 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.044 local terms energy: -130.418568 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -409.665892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.665892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.218670 (E_RNA) where: Base-Base interactions energy: -282.847 where: short stacking energy: -120.549 Base-Backbone interact. energy: -0.126 local terms energy: -128.245725 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -424.624090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.624090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.616512 (E_RNA) where: Base-Base interactions energy: -305.100 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.449 local terms energy: -123.067281 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -348.867980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.867980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.515059 (E_RNA) where: Base-Base interactions energy: -246.108 where: short stacking energy: -104.973 Base-Backbone interact. energy: -0.846 local terms energy: -104.560877 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -540.364523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.364523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.834477 (E_RNA) where: Base-Base interactions energy: -379.124 where: short stacking energy: -152.554 Base-Backbone interact. energy: -1.124 local terms energy: -164.586669 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -529.392872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.392872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.182416 (E_RNA) where: Base-Base interactions energy: -377.784 where: short stacking energy: -160.717 Base-Backbone interact. energy: -1.461 local terms energy: -155.937392 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -45.549 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -530.621492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.621492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.099894 (E_RNA) where: Base-Base interactions energy: -370.068 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.263 local terms energy: -165.768677 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.575 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -497.241792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.241792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.641143 (E_RNA) where: Base-Base interactions energy: -348.215 where: short stacking energy: -152.580 Base-Backbone interact. energy: 0.434 local terms energy: -155.859390 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -505.440634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.440634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.189582 (E_RNA) where: Base-Base interactions energy: -356.188 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.210 local terms energy: -156.791779 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -46.444 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: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -478.811566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.811566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.955142 (E_RNA) where: Base-Base interactions energy: -336.515 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.147 local terms energy: -148.292815 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -461.314505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.314505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.404844 (E_RNA) where: Base-Base interactions energy: -338.027 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.993 local terms energy: -131.384286 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 9.090 (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: 75 Temperature: 1.250000 Total energy: -436.644743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.644743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.195572 (E_RNA) where: Base-Base interactions energy: -314.947 where: short stacking energy: -134.633 Base-Backbone interact. energy: 1.153 local terms energy: -132.402016 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 9.551 (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: 75 Temperature: 1.300000 Total energy: -388.936587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667711 (E_RNA) where: Base-Base interactions energy: -274.068 where: short stacking energy: -99.652 Base-Backbone interact. energy: 0.117 local terms energy: -115.717043 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -354.926892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.926892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.638994 (E_RNA) where: Base-Base interactions energy: -256.430 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.454 local terms energy: -102.754969 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -20.556 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: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -532.841390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.841390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.323398 (E_RNA) where: Base-Base interactions energy: -366.358 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.515 local terms energy: -170.449577 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.091 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: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -523.361343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.095901 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.288 local terms energy: -160.038382 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -502.639854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.639854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.295036 (E_RNA) where: Base-Base interactions energy: -355.115 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.090 local terms energy: -154.090014 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -44.311 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -508.071970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.071970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400638 (E_RNA) where: Base-Base interactions energy: -364.088 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.099 local terms energy: -150.213280 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -47.672 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -502.017695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.017695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.099290 (E_RNA) where: Base-Base interactions energy: -351.556 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.171 local terms energy: -154.371785 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -42.240 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -477.578572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.578572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.581984 (E_RNA) where: Base-Base interactions energy: -331.070 where: short stacking energy: -130.687 Base-Backbone interact. energy: 0.116 local terms energy: -151.628278 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -44.674 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -451.584076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.584076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.473545 (E_RNA) where: Base-Base interactions energy: -332.083 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.416 local terms energy: -127.974694 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -431.736405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.736405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.813790 (E_RNA) where: Base-Base interactions energy: -300.879 where: short stacking energy: -126.409 Base-Backbone interact. energy: -0.887 local terms energy: -135.048599 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -34.917 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: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -383.629702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.629702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.690049 (E_RNA) where: Base-Base interactions energy: -263.841 where: short stacking energy: -112.966 Base-Backbone interact. energy: -0.353 local terms energy: -121.495465 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -28.177 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -341.619858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.619858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.472030 (E_RNA) where: Base-Base interactions energy: -237.304 where: short stacking energy: -95.518 Base-Backbone interact. energy: -0.243 local terms energy: -108.925345 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -20.622 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: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -539.283131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.283131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.674925 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.341 local terms energy: -157.409774 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -522.818798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.818798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.252508 (E_RNA) where: Base-Base interactions energy: -360.363 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.392 local terms energy: -167.498150 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.039 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: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -512.060945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.060945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324354 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.048 local terms energy: -151.876329 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -509.027060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.027060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.253459 (E_RNA) where: Base-Base interactions energy: -358.708 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.157 local terms energy: -155.388885 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -38.716 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: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -484.684509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.690399 (E_RNA) where: Base-Base interactions energy: -339.766 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.490 local terms energy: -149.433715 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -481.540654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.540654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.334847 (E_RNA) where: Base-Base interactions energy: -358.948 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.114 local terms energy: -128.272027 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -467.776655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.776655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.826615 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -144.534 Base-Backbone interact. energy: 0.987 local terms energy: -149.465902 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.874 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: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -458.569238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.569238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.303171 (E_RNA) where: Base-Base interactions energy: -324.645 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.070 local terms energy: -139.587542 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -44.760 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: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -383.352823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.352823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.946038 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.595 local terms energy: -119.571033 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -23.008 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: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -343.283400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.283400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.513336 (E_RNA) where: Base-Base interactions energy: -233.935 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.711 local terms energy: -113.867438 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -24.738 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -537.912704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.912704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.908457 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.135 local terms energy: -168.514102 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -46.996 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: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -524.141323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.141323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.979343 (E_RNA) where: Base-Base interactions energy: -367.923 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.709 local terms energy: -159.347369 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -503.154971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.154971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.482479 (E_RNA) where: Base-Base interactions energy: -352.282 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.793 local terms energy: -154.407495 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -45.366 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -483.455661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.455661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.535728 (E_RNA) where: Base-Base interactions energy: -334.472 where: short stacking energy: -143.836 Base-Backbone interact. energy: -1.494 local terms energy: -153.569129 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -490.717312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.717312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.552918 (E_RNA) where: Base-Base interactions energy: -334.327 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.080 local terms energy: -162.146146 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -47.229 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -470.824997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.824997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.734114 (E_RNA) where: Base-Base interactions energy: -325.429 where: short stacking energy: -132.899 Base-Backbone interact. energy: -0.405 local terms energy: -148.900348 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -448.306671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.306671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.501122 (E_RNA) where: Base-Base interactions energy: -310.254 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.301 local terms energy: -139.946075 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -444.614563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.614563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.525272 (E_RNA) where: Base-Base interactions energy: -307.528 where: short stacking energy: -134.886 Base-Backbone interact. energy: -0.155 local terms energy: -140.842165 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -40.229 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -371.885408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.885408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.144429 (E_RNA) where: Base-Base interactions energy: -259.374 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.970 local terms energy: -112.800485 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -356.606025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.606025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.725086 (E_RNA) where: Base-Base interactions energy: -244.269 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.385 local terms energy: -117.071204 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -29.146 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -539.852427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.852427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082610 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.002 local terms energy: -168.511926 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -526.777560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.777560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.726580 (E_RNA) where: Base-Base interactions energy: -369.475 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.110 local terms energy: -163.141329 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -44.885 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -514.329847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.329847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098812 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -157.429 Base-Backbone interact. energy: -0.509 local terms energy: -155.216721 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -483.741023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.741023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.408154 (E_RNA) where: Base-Base interactions energy: -336.625 where: short stacking energy: -142.745 Base-Backbone interact. energy: -0.572 local terms energy: -152.211111 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -471.543522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.543522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.819294 (E_RNA) where: Base-Base interactions energy: -333.345 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.116 local terms energy: -144.358013 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -44.553 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -455.008018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.008018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.884281 (E_RNA) where: Base-Base interactions energy: -351.000 where: short stacking energy: -128.655 Base-Backbone interact. energy: 0.103 local terms energy: -110.987006 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -439.022791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.022791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.317283 (E_RNA) where: Base-Base interactions energy: -309.511 where: short stacking energy: -123.877 Base-Backbone interact. energy: -0.091 local terms energy: -134.714774 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -405.942040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.942040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.984118 (E_RNA) where: Base-Base interactions energy: -269.985 where: short stacking energy: -96.776 Base-Backbone interact. energy: -0.055 local terms energy: -137.944126 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -424.523193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.523193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.615448 (E_RNA) where: Base-Base interactions energy: -303.707 where: short stacking energy: -116.023 Base-Backbone interact. energy: -0.373 local terms energy: -126.535580 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -36.273 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: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -345.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.245606 (E_RNA) where: Base-Base interactions energy: -237.344 where: short stacking energy: -90.714 Base-Backbone interact. energy: -0.477 local terms energy: -110.423947 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -525.166012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.166012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.024894 (E_RNA) where: Base-Base interactions energy: -367.418 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.351 local terms energy: -163.255916 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -47.505 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -537.620164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.620164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376354 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.094 local terms energy: -170.006086 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -520.934557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.934557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.365989 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.210 local terms energy: -153.933996 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -44.564 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -512.455406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.455406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.483408 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.295 local terms energy: -153.039989 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -493.080220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.080220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278074 (E_RNA) where: Base-Base interactions energy: -350.698 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.131 local terms energy: -149.448672 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -457.885159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.885159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.199365 (E_RNA) where: Base-Base interactions energy: -322.372 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.300 local terms energy: -140.527594 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -35.863 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: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -410.502426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.502426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.127170 (E_RNA) where: Base-Base interactions energy: -296.400 where: short stacking energy: -111.652 Base-Backbone interact. energy: -1.405 local terms energy: -118.321706 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -423.652067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.652067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.110135 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -115.600 Base-Backbone interact. energy: 0.235 local terms energy: -128.211466 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -380.760704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.727027 (E_RNA) where: Base-Base interactions energy: -264.564 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.306 local terms energy: -118.857358 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -408.915404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.915404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.792234 (E_RNA) where: Base-Base interactions energy: -292.213 where: short stacking energy: -120.836 Base-Backbone interact. energy: -1.347 local terms energy: -117.232626 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -540.030682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.030682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330882 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.090 local terms energy: -166.149631 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.871 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: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -526.359944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.359944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.616968 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -158.129 Base-Backbone interact. energy: -1.298 local terms energy: -157.356558 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -526.187522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.187522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.424209 (E_RNA) where: Base-Base interactions energy: -367.032 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.576 local terms energy: -162.815908 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 4.237 (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: 81 Temperature: 1.050000 Total energy: -498.985368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.985368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.734161 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -153.408 Base-Backbone interact. energy: -1.057 local terms energy: -148.352429 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -39.797 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: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -488.394683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.394683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.307677 (E_RNA) where: Base-Base interactions energy: -346.141 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.812 local terms energy: -148.354499 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 6.913 (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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -483.502830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.502830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.739859 (E_RNA) where: Base-Base interactions energy: -346.606 where: short stacking energy: -141.115 Base-Backbone interact. energy: 0.192 local terms energy: -145.326108 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -43.951 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: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -411.537309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.537309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.474584 (E_RNA) where: Base-Base interactions energy: -294.452 where: short stacking energy: -129.987 Base-Backbone interact. energy: -0.201 local terms energy: -122.821640 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -405.356272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.356272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.675120 (E_RNA) where: Base-Base interactions energy: -274.591 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.225 local terms energy: -134.859751 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -36.938 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -416.722377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.722377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.369004 (E_RNA) where: Base-Base interactions energy: -287.498 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.319 local terms energy: -137.552391 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -385.240555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.240555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.880311 (E_RNA) where: Base-Base interactions energy: -271.015 where: short stacking energy: -95.671 Base-Backbone interact. energy: -0.225 local terms energy: -116.640157 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -19.744 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: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -535.148380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.148380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.542403 (E_RNA) where: Base-Base interactions energy: -379.005 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.741 local terms energy: -161.796488 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.201 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -521.836850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.836850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.910867 (E_RNA) where: Base-Base interactions energy: -363.111 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.160 local terms energy: -164.640306 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.643 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: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -510.666708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.666708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227453 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.111 local terms energy: -152.844641 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 4.561 (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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -504.136898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.136898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.340253 (E_RNA) where: Base-Base interactions energy: -366.462 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.204 local terms energy: -144.674356 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -468.948300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.932650 (E_RNA) where: Base-Base interactions energy: -337.061 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.058 local terms energy: -138.813192 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -43.153 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: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -474.027720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.027720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818474 (E_RNA) where: Base-Base interactions energy: -333.236 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.061 local terms energy: -147.521495 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -45.656 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -418.453536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.453536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.031335 (E_RNA) where: Base-Base interactions energy: -297.222 where: short stacking energy: -125.279 Base-Backbone interact. energy: -1.793 local terms energy: -126.016834 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -393.704201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.704201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.432485 (E_RNA) where: Base-Base interactions energy: -265.867 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.091 local terms energy: -136.474706 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 8.728 (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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -392.221913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.221913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.431743 (E_RNA) where: Base-Base interactions energy: -278.936 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.998 local terms energy: -113.497848 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -430.909008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.909008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.895752 (E_RNA) where: Base-Base interactions energy: -317.257 where: short stacking energy: -107.173 Base-Backbone interact. energy: -1.183 local terms energy: -121.456003 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 8.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -548.230532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.333517 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.335 local terms energy: -174.408338 where: bonds (distance) C4'-P energy: -30.841 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.837 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: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -533.588203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135409 (E_RNA) where: Base-Base interactions energy: -384.958 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.036 local terms energy: -153.141150 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.229 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: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -509.401509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.401509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.116677 (E_RNA) where: Base-Base interactions energy: -367.258 where: short stacking energy: -155.877 Base-Backbone interact. energy: 0.247 local terms energy: -148.105823 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -512.834172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.834172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.126881 (E_RNA) where: Base-Base interactions energy: -370.378 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.541 local terms energy: -148.208225 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -39.485 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -468.840566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.840566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.563658 (E_RNA) where: Base-Base interactions energy: -329.933 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.142 local terms energy: -144.488228 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -41.418 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: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -474.235785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.235785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.116281 (E_RNA) where: Base-Base interactions energy: -335.305 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.136 local terms energy: -146.675263 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -413.621662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.621662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.022172 (E_RNA) where: Base-Base interactions energy: -279.905 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.423 local terms energy: -134.694298 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -419.066815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.066815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.522785 (E_RNA) where: Base-Base interactions energy: -299.769 where: short stacking energy: -132.389 Base-Backbone interact. energy: -0.570 local terms energy: -121.183963 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -30.365 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -384.081754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.081754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.455257 (E_RNA) where: Base-Base interactions energy: -260.421 where: short stacking energy: -103.163 Base-Backbone interact. energy: -1.566 local terms energy: -124.468366 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -415.448217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.448217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.465650 (E_RNA) where: Base-Base interactions energy: -303.719 where: short stacking energy: -121.316 Base-Backbone interact. energy: 0.529 local terms energy: -117.276339 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -539.378240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.378240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.662952 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.199 local terms energy: -157.782581 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -46.012 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: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -528.151019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.151019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.922646 (E_RNA) where: Base-Base interactions energy: -374.844 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.002 local terms energy: -160.076388 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -53.076 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -514.795702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.177326 (E_RNA) where: Base-Base interactions energy: -360.434 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.038 local terms energy: -159.705359 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -513.542463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.542463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.454894 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.745 local terms energy: -154.264390 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -43.846 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -487.777231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.777231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.978943 (E_RNA) where: Base-Base interactions energy: -343.593 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.995 local terms energy: -149.390696 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -469.741140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.741140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.954185 (E_RNA) where: Base-Base interactions energy: -334.600 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.254 local terms energy: -142.100295 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -431.593162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.593162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.397856 (E_RNA) where: Base-Base interactions energy: -321.815 where: short stacking energy: -136.216 Base-Backbone interact. energy: 0.266 local terms energy: -116.849758 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -35.780 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -400.034571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.034571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.388624 (E_RNA) where: Base-Base interactions energy: -279.072 where: short stacking energy: -117.441 Base-Backbone interact. energy: 0.594 local terms energy: -125.911045 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 4.354 (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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -415.501374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.501374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.349691 (E_RNA) where: Base-Base interactions energy: -285.211 where: short stacking energy: -121.399 Base-Backbone interact. energy: -0.260 local terms energy: -135.878659 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -32.253 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -367.822278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.822278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.784284 (E_RNA) where: Base-Base interactions energy: -267.322 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.324 local terms energy: -104.137466 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -535.969091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.963108 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.075 local terms energy: -168.627561 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -529.725915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799327 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.250 local terms energy: -157.095673 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -47.208 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -515.905373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.905373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.513163 (E_RNA) where: Base-Base interactions energy: -371.339 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.254 local terms energy: -147.919325 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -506.126698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.126698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.045140 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.568 local terms energy: -151.486253 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -44.382 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -501.960557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.960557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.790406 (E_RNA) where: Base-Base interactions energy: -352.445 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.611 local terms energy: -152.734104 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -42.264 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -464.991044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.991044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.389610 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.661 local terms energy: -139.578623 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -39.696 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: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -445.325448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.325448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.403516 (E_RNA) where: Base-Base interactions energy: -320.082 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.732 local terms energy: -128.590177 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -37.028 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -393.473870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.473870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.247289 (E_RNA) where: Base-Base interactions energy: -262.819 where: short stacking energy: -114.953 Base-Backbone interact. energy: 0.885 local terms energy: -134.312982 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -420.318852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.318852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.184628 (E_RNA) where: Base-Base interactions energy: -301.758 where: short stacking energy: -125.795 Base-Backbone interact. energy: -0.302 local terms energy: -125.125366 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -35.399 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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -360.518299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.518299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.694308 (E_RNA) where: Base-Base interactions energy: -248.891 where: short stacking energy: -98.793 Base-Backbone interact. energy: -0.760 local terms energy: -114.042907 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -536.372524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.372524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964817 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.747 local terms energy: -153.458632 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -49.625 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -536.079785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.079785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135346 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.516 local terms energy: -169.685704 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -510.789114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.789114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.556599 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.569 local terms energy: -163.157090 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 8.767 (S_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: 86 Temperature: 1.050000 Total energy: -517.086998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.086998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.274908 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -148.809 Base-Backbone interact. energy: -1.050 local terms energy: -153.621041 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -45.824 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: 86 Temperature: 1.100000 Total energy: -493.913761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.913761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.694516 (E_RNA) where: Base-Base interactions energy: -346.444 where: short stacking energy: -152.877 Base-Backbone interact. energy: 1.320 local terms energy: -155.570857 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -42.436 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -454.631785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.427690 (E_RNA) where: Base-Base interactions energy: -318.495 where: short stacking energy: -131.355 Base-Backbone interact. energy: -0.995 local terms energy: -139.937443 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 4.796 (S_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: -445.522921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.522921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.853262 (E_RNA) where: Base-Base interactions energy: -317.587 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.035 local terms energy: -136.231074 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -37.544 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -380.627039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.627039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.184018 (E_RNA) where: Base-Base interactions energy: -269.938 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.562 local terms energy: -111.683200 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -423.033111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.033111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.837181 (E_RNA) where: Base-Base interactions energy: -306.857 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.327 local terms energy: -121.653174 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -388.148510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.148510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.716031 (E_RNA) where: Base-Base interactions energy: -266.519 where: short stacking energy: -104.643 Base-Backbone interact. energy: 1.397 local terms energy: -124.593757 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -538.300505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.300505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.514090 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.536 local terms energy: -165.046270 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -532.402186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.402186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.623397 (E_RNA) where: Base-Base interactions energy: -379.002 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.064 local terms energy: -159.556656 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -518.488748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.488748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844692 (E_RNA) where: Base-Base interactions energy: -358.077 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.058 local terms energy: -168.709910 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -51.436 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -510.809699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.809699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.574774 (E_RNA) where: Base-Base interactions energy: -349.888 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.121 local terms energy: -166.565577 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -44.359 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: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -453.079504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.079504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.914543 (E_RNA) where: Base-Base interactions energy: -314.927 where: short stacking energy: -137.307 Base-Backbone interact. energy: -0.274 local terms energy: -142.713723 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -39.688 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -457.085128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.085128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.966410 (E_RNA) where: Base-Base interactions energy: -322.835 where: short stacking energy: -125.266 Base-Backbone interact. energy: 0.683 local terms energy: -140.813928 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -33.213 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -451.203180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.203180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.797552 (E_RNA) where: Base-Base interactions energy: -318.391 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.894 local terms energy: -138.512074 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -39.425 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -427.488335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.488335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.968452 (E_RNA) where: Base-Base interactions energy: -298.607 where: short stacking energy: -126.187 Base-Backbone interact. energy: -0.364 local terms energy: -130.997784 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -35.314 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -368.815771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.815771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.159342 (E_RNA) where: Base-Base interactions energy: -244.752 where: short stacking energy: -95.938 Base-Backbone interact. energy: -0.270 local terms energy: -126.137156 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -32.694 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -390.178598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.178598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470467 (E_RNA) where: Base-Base interactions energy: -274.626 where: short stacking energy: -116.717 Base-Backbone interact. energy: -1.164 local terms energy: -115.679798 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -544.045279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.045279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.678449 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.062 local terms energy: -170.784265 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -522.098274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.098274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.725060 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.115 local terms energy: -161.803125 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -42.298 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -527.644946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.644946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.443927 (E_RNA) where: Base-Base interactions energy: -375.877 where: short stacking energy: -167.489 Base-Backbone interact. energy: -1.072 local terms energy: -158.494612 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -49.283 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -513.200010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.200010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041376 (E_RNA) where: Base-Base interactions energy: -359.560 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.123 local terms energy: -159.359035 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -45.997 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -466.509207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.509207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.237215 (E_RNA) where: Base-Base interactions energy: -330.246 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.246 local terms energy: -142.745115 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -449.764408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.764408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.546953 (E_RNA) where: Base-Base interactions energy: -328.117 where: short stacking energy: -135.359 Base-Backbone interact. energy: 0.612 local terms energy: -132.042425 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 9.783 (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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -443.660205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.660205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.930040 (E_RNA) where: Base-Base interactions energy: -308.236 where: short stacking energy: -123.804 Base-Backbone interact. energy: 0.804 local terms energy: -139.498396 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -443.175347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.175347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.172622 (E_RNA) where: Base-Base interactions energy: -318.386 where: short stacking energy: -125.820 Base-Backbone interact. energy: -0.371 local terms energy: -128.415644 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -36.192 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -405.690247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.690247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.706764 (E_RNA) where: Base-Base interactions energy: -283.061 where: short stacking energy: -127.161 Base-Backbone interact. energy: -1.083 local terms energy: -123.562643 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -351.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.921526 (E_RNA) where: Base-Base interactions energy: -237.057 where: short stacking energy: -99.671 Base-Backbone interact. energy: -0.847 local terms energy: -118.017985 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -544.452615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.136504 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.186 local terms energy: -166.204543 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -45.063 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: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -538.153075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972945 (E_RNA) where: Base-Base interactions energy: -382.325 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.463 local terms energy: -161.184622 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.223 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: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -510.143854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.143854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.810293 (E_RNA) where: Base-Base interactions energy: -361.075 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.266 local terms energy: -155.469035 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 6.666 (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: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -494.888538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.888538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.480341 (E_RNA) where: Base-Base interactions energy: -348.417 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.597 local terms energy: -151.465689 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -42.485 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -495.750878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.750878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.705092 (E_RNA) where: Base-Base interactions energy: -355.062 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.156 local terms energy: -146.487466 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -42.279 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: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -451.295595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.295595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.584235 (E_RNA) where: Base-Base interactions energy: -312.727 where: short stacking energy: -126.981 Base-Backbone interact. energy: -0.037 local terms energy: -141.820422 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -421.751428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.751428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.419144 (E_RNA) where: Base-Base interactions energy: -318.519 where: short stacking energy: -128.503 Base-Backbone interact. energy: -0.439 local terms energy: -112.461153 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 9.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -406.709027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.709027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.302839 (E_RNA) where: Base-Base interactions energy: -276.761 where: short stacking energy: -123.494 Base-Backbone interact. energy: -0.106 local terms energy: -132.436163 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -34.203 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -406.569086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.569086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.875872 (E_RNA) where: Base-Base interactions energy: -278.823 where: short stacking energy: -124.604 Base-Backbone interact. energy: 0.820 local terms energy: -131.873132 where: bonds (distance) C4'-P energy: -9.107 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -343.336948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.336948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.959435 (E_RNA) where: Base-Base interactions energy: -243.247 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.837 local terms energy: -106.875345 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -24.508 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: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -538.586674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.586674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.749357 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.170 local terms energy: -166.065383 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 7.163 (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: 90 Temperature: 0.950000 Total energy: -537.342461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399706 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.695 local terms energy: -164.229527 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -534.727386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.727386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.133754 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.135 local terms energy: -165.438672 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -502.966667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.966667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823812 (E_RNA) where: Base-Base interactions energy: -357.140 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.768 local terms energy: -152.916017 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -488.104003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.104003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.301018 (E_RNA) where: Base-Base interactions energy: -343.092 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.834 local terms energy: -148.375092 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -47.433 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: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -448.364665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.364665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.370015 (E_RNA) where: Base-Base interactions energy: -308.082 where: short stacking energy: -127.149 Base-Backbone interact. energy: -0.342 local terms energy: -141.945980 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -438.368422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.368422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.149671 (E_RNA) where: Base-Base interactions energy: -307.322 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.462 local terms energy: -133.365607 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -24.517 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -430.233473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.233473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.178657 (E_RNA) where: Base-Base interactions energy: -297.178 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.332 local terms energy: -134.668435 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. 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: -411.285656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.285656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.439645 (E_RNA) where: Base-Base interactions energy: -276.626 where: short stacking energy: -121.277 Base-Backbone interact. energy: -1.536 local terms energy: -134.278491 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 1.154 (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: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -318.342903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.342903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.319854 (E_RNA) where: Base-Base interactions energy: -223.388 where: short stacking energy: -87.296 Base-Backbone interact. energy: -0.514 local terms energy: -100.417816 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -12.305 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: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -545.928534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.928534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678850 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -170.746 Base-Backbone interact. energy: -0.317 local terms energy: -165.251272 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -532.163184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.163184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.599945 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.816 local terms energy: -172.965170 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -522.623635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.623635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.226092 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.175 local terms energy: -150.458490 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -46.487 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: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -486.794295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.794295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.648942 (E_RNA) where: Base-Base interactions energy: -351.528 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.008 local terms energy: -141.112682 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -44.904 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -505.931379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.931379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.960060 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.652 local terms energy: -148.316878 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -471.466857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.466857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.085854 (E_RNA) where: Base-Base interactions energy: -327.916 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.414 local terms energy: -144.755855 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -43.429 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: 91 Temperature: 1.200000 Total energy: -452.217487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.217487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.947880 (E_RNA) where: Base-Base interactions energy: -303.770 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.404 local terms energy: -150.774472 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -38.268 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: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -436.860002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.860002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.780017 (E_RNA) where: Base-Base interactions energy: -297.867 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.151 local terms energy: -141.761527 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -370.749853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.749853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.718938 (E_RNA) where: Base-Base interactions energy: -244.913 where: short stacking energy: -87.738 Base-Backbone interact. energy: -0.659 local terms energy: -126.147700 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -331.766901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.766901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.192147 (E_RNA) where: Base-Base interactions energy: -232.760 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.872 local terms energy: -102.560727 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -23.157 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: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -551.419018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.419018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730611 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.453 local terms energy: -170.045906 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.431 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -534.976973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.161988 (E_RNA) where: Base-Base interactions energy: -375.798 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.421 local terms energy: -163.942965 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -519.430275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.430275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.411585 (E_RNA) where: Base-Base interactions energy: -357.803 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.159 local terms energy: -166.448701 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -44.634 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -476.506092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.506092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.526578 (E_RNA) where: Base-Base interactions energy: -338.245 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.473 local terms energy: -143.808627 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -43.579 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: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -492.290892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.290892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.473543 (E_RNA) where: Base-Base interactions energy: -361.692 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.530 local terms energy: -131.251621 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -464.065257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.065257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.922667 (E_RNA) where: Base-Base interactions energy: -325.293 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.061 local terms energy: -142.567937 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -38.167 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -424.881947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.881947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.373525 (E_RNA) where: Base-Base interactions energy: -292.058 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.131 local terms energy: -135.184158 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -430.324790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.324790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.661723 (E_RNA) where: Base-Base interactions energy: -303.132 where: short stacking energy: -122.294 Base-Backbone interact. energy: 0.109 local terms energy: -131.638496 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -386.625958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.625958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.719382 (E_RNA) where: Base-Base interactions energy: -260.725 where: short stacking energy: -114.144 Base-Backbone interact. energy: 0.344 local terms energy: -127.338509 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -384.487264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.487264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413074 (E_RNA) where: Base-Base interactions energy: -268.807 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.719 local terms energy: -115.887579 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -535.244995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.244995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.212739 (E_RNA) where: Base-Base interactions energy: -372.691 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.405 local terms energy: -167.116695 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 4.968 (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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -532.164720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.164720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.373617 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.740 local terms energy: -165.521400 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -47.588 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -519.529184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.529184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.212860 (E_RNA) where: Base-Base interactions energy: -368.007 where: short stacking energy: -141.647 Base-Backbone interact. energy: -0.274 local terms energy: -155.931770 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -502.287959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.287959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.659409 (E_RNA) where: Base-Base interactions energy: -353.682 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.942 local terms energy: -150.035856 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -460.880106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.880106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.224976 (E_RNA) where: Base-Base interactions energy: -320.877 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.313 local terms energy: -141.034690 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -471.205741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.205741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.581384 (E_RNA) where: Base-Base interactions energy: -324.468 where: short stacking energy: -139.295 Base-Backbone interact. energy: 0.071 local terms energy: -155.185006 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -432.116166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.116166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.650316 (E_RNA) where: Base-Base interactions energy: -297.145 where: short stacking energy: -123.299 Base-Backbone interact. energy: -1.349 local terms energy: -135.156334 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -423.672022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.672022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.107867 (E_RNA) where: Base-Base interactions energy: -294.443 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.322 local terms energy: -134.343330 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -36.438 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: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -414.648964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.648964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.283367 (E_RNA) where: Base-Base interactions energy: -296.909 where: short stacking energy: -113.063 Base-Backbone interact. energy: 3.070 local terms energy: -122.444245 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -377.315933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.315933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.193235 (E_RNA) where: Base-Base interactions energy: -255.268 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.318 local terms energy: -124.606558 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -25.163 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -543.994067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.994067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.306019 (E_RNA) where: Base-Base interactions energy: -379.946 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.752 local terms energy: -169.607549 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -47.001 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -526.022347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.022347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.443254 (E_RNA) where: Base-Base interactions energy: -364.832 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.748 local terms energy: -167.862864 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -527.182426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.067888 (E_RNA) where: Base-Base interactions energy: -371.496 where: short stacking energy: -153.072 Base-Backbone interact. energy: -1.252 local terms energy: -160.319557 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -511.996362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.996362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.890192 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.430 local terms energy: -141.865504 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -42.784 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: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -465.958522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.958522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.392408 (E_RNA) where: Base-Base interactions energy: -331.576 where: short stacking energy: -123.205 Base-Backbone interact. energy: -1.154 local terms energy: -136.661724 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -34.118 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: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -478.856948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.856948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.299884 (E_RNA) where: Base-Base interactions energy: -333.119 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.997 local terms energy: -152.184496 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -41.830 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: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -422.594685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.594685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.881337 (E_RNA) where: Base-Base interactions energy: -287.724 where: short stacking energy: -125.664 Base-Backbone interact. energy: -1.531 local terms energy: -134.626869 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -398.210475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.210475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.336469 (E_RNA) where: Base-Base interactions energy: -267.756 where: short stacking energy: -122.737 Base-Backbone interact. energy: 1.908 local terms energy: -134.488192 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -375.318646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.318646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.559187 (E_RNA) where: Base-Base interactions energy: -261.240 where: short stacking energy: -99.629 Base-Backbone interact. energy: 0.051 local terms energy: -115.369528 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 1.241 (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: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -385.408674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.408674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.814657 (E_RNA) where: Base-Base interactions energy: -262.425 where: short stacking energy: -112.041 Base-Backbone interact. energy: -0.549 local terms energy: -123.840467 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -26.862 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -532.062466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.062466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.538880 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.070 local terms energy: -159.100005 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -43.674 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: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -530.805274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193657 (E_RNA) where: Base-Base interactions energy: -370.394 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.751 local terms energy: -168.048799 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -532.093090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.093090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.592318 (E_RNA) where: Base-Base interactions energy: -377.277 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.175 local terms energy: -160.139902 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -46.196 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -514.004373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.004373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.078337 (E_RNA) where: Base-Base interactions energy: -363.407 where: short stacking energy: -148.720 Base-Backbone interact. energy: -2.006 local terms energy: -152.665073 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -468.124236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.124236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.509091 (E_RNA) where: Base-Base interactions energy: -337.058 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.045 local terms energy: -137.406606 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -44.386 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -455.158592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.158592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.052241 (E_RNA) where: Base-Base interactions energy: -308.546 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.024 local terms energy: -147.482140 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -449.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.146477 (E_RNA) where: Base-Base interactions energy: -309.356 where: short stacking energy: -128.805 Base-Backbone interact. energy: -0.070 local terms energy: -146.720103 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 6.619 (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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -386.506058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.689874 (E_RNA) where: Base-Base interactions energy: -256.615 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.654 local terms energy: -131.420830 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -386.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326250 (E_RNA) where: Base-Base interactions energy: -267.790 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.769 local terms energy: -119.767987 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -30.078 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: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -364.634205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.634205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.629034 (E_RNA) where: Base-Base interactions energy: -248.698 where: short stacking energy: -98.275 Base-Backbone interact. energy: -1.465 local terms energy: -118.466338 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -30.518 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -539.903895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.903895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.619010 (E_RNA) where: Base-Base interactions energy: -378.380 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.319 local terms energy: -166.920144 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -530.408071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.933799 (E_RNA) where: Base-Base interactions energy: -372.587 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.502 local terms energy: -162.844407 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -43.290 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -528.490617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.490617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.536141 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.194 local terms energy: -165.226259 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -520.686908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.686908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.942043 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.611 local terms energy: -158.098208 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -491.673576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.673576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.556737 (E_RNA) where: Base-Base interactions energy: -352.833 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.600 local terms energy: -143.124487 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -37.889 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -424.652547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.652547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.885941 (E_RNA) where: Base-Base interactions energy: -295.236 where: short stacking energy: -132.937 Base-Backbone interact. energy: 0.635 local terms energy: -132.285522 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -458.796669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.796669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.001796 (E_RNA) where: Base-Base interactions energy: -324.469 where: short stacking energy: -136.921 Base-Backbone interact. energy: 1.346 local terms energy: -141.878837 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -39.280 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: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -415.553441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.805539 (E_RNA) where: Base-Base interactions energy: -289.719 where: short stacking energy: -111.747 Base-Backbone interact. energy: -2.235 local terms energy: -133.850878 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -377.305334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.305334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.887897 (E_RNA) where: Base-Base interactions energy: -276.220 where: short stacking energy: -104.032 Base-Backbone interact. energy: -0.171 local terms energy: -103.496856 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -387.745816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.745816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.326642 (E_RNA) where: Base-Base interactions energy: -276.034 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.762 local terms energy: -112.530702 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -26.773 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -545.308398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.308398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.074341 (E_RNA) where: Base-Base interactions energy: -374.080 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.096 local terms energy: -176.897938 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -535.886919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.886919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.136078 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.385 local terms energy: -156.200962 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 4.249 (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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -521.339487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.339487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048114 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.670 local terms energy: -163.658994 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -46.344 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: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -502.794119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.794119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.139130 (E_RNA) where: Base-Base interactions energy: -355.166 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.100 local terms energy: -153.872781 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -462.210497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.210497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.233960 (E_RNA) where: Base-Base interactions energy: -317.813 where: short stacking energy: -140.632 Base-Backbone interact. energy: -1.290 local terms energy: -150.130924 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -37.817 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -484.229896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.229896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.359249 (E_RNA) where: Base-Base interactions energy: -348.697 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.495 local terms energy: -143.167818 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -437.792912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.792912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.558878 (E_RNA) where: Base-Base interactions energy: -303.981 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.030 local terms energy: -135.547136 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -43.132 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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -367.996346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.996346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.159193 (E_RNA) where: Base-Base interactions energy: -247.739 where: short stacking energy: -92.980 Base-Backbone interact. energy: -1.484 local terms energy: -120.936689 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -407.824818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.824818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.583423 (E_RNA) where: Base-Base interactions energy: -296.090 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.138 local terms energy: -114.354825 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -354.804632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.804632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.834816 (E_RNA) where: Base-Base interactions energy: -245.078 where: short stacking energy: -100.285 Base-Backbone interact. energy: -0.926 local terms energy: -115.831047 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -27.400 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -544.874545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.874545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989505 (E_RNA) where: Base-Base interactions energy: -384.132 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.596 local terms energy: -165.260955 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -47.456 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -534.953164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.953164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268070 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.330 local terms energy: -159.216597 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -512.260375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.260375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777869 (E_RNA) where: Base-Base interactions energy: -362.823 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.652 local terms energy: -157.303077 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 8.517 (S_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: 98 Temperature: 1.050000 Total energy: -501.547699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.547699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.158616 (E_RNA) where: Base-Base interactions energy: -366.210 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.381 local terms energy: -142.566957 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 7.611 (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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -479.606807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.606807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201110 (E_RNA) where: Base-Base interactions energy: -342.368 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.630 local terms energy: -144.203278 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -42.481 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -467.627810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.627810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.552035 (E_RNA) where: Base-Base interactions energy: -336.091 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.047 local terms energy: -138.413990 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -388.000779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.000779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.841451 (E_RNA) where: Base-Base interactions energy: -275.489 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.150 local terms energy: -117.202222 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -24.134 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: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -417.745438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.745438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.136574 (E_RNA) where: Base-Base interactions energy: -288.377 where: short stacking energy: -127.979 Base-Backbone interact. energy: -0.179 local terms energy: -133.580290 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -31.683 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: 98 Temperature: 1.300000 Total energy: -383.770892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.770892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631292 (E_RNA) where: Base-Base interactions energy: -270.906 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.067 local terms energy: -115.658437 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -25.619 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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -377.359683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.359683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.743442 (E_RNA) where: Base-Base interactions energy: -276.263 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.272 local terms energy: -105.208760 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 4.384 (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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -539.498229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.498229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122952 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.244 local terms energy: -156.946069 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -538.204213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.204213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.862814 (E_RNA) where: Base-Base interactions energy: -378.112 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.188 local terms energy: -164.562674 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.677 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: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -503.177925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.177925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.901006 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.987 local terms energy: -153.549433 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -477.272227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.272227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.412531 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.414 local terms energy: -147.983407 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 3.140 (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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -460.557723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.557723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.411201 (E_RNA) where: Base-Base interactions energy: -320.559 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.077 local terms energy: -146.775012 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -42.182 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: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -462.422246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.422246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.883351 (E_RNA) where: Base-Base interactions energy: -320.231 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.339 local terms energy: -147.312589 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -39.190 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -423.400698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.400698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.546845 (E_RNA) where: Base-Base interactions energy: -283.724 where: short stacking energy: -120.802 Base-Backbone interact. energy: -0.598 local terms energy: -141.225724 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -410.060305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.060305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.797517 (E_RNA) where: Base-Base interactions energy: -284.374 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.376 local terms energy: -129.047484 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -32.939 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -400.685194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.685194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.749643 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.236 local terms energy: -139.960141 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -356.953030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.953030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.125232 (E_RNA) where: Base-Base interactions energy: -235.833 where: short stacking energy: -102.429 Base-Backbone interact. energy: -1.817 local terms energy: -121.474644 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -28.044 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -544.841737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925241 (E_RNA) where: Base-Base interactions energy: -383.384 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.061 local terms energy: -166.480647 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -536.827568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750293 (E_RNA) where: Base-Base interactions energy: -380.714 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.336 local terms energy: -159.701055 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -509.136781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.136781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.072888 (E_RNA) where: Base-Base interactions energy: -349.509 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.123 local terms energy: -166.441342 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -475.228672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.228672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.581415 (E_RNA) where: Base-Base interactions energy: -346.014 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.072 local terms energy: -137.495105 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 8.353 (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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -481.901592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.901592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.079020 (E_RNA) where: Base-Base interactions energy: -342.235 where: short stacking energy: -150.932 Base-Backbone interact. energy: 1.530 local terms energy: -146.374103 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -45.913 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -454.339498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.339498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.897552 (E_RNA) where: Base-Base interactions energy: -317.496 where: short stacking energy: -129.122 Base-Backbone interact. energy: -0.450 local terms energy: -141.951911 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -432.908793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.908793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.543317 (E_RNA) where: Base-Base interactions energy: -303.607 where: short stacking energy: -136.120 Base-Backbone interact. energy: -1.481 local terms energy: -129.455921 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -400.414406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.414406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.504132 (E_RNA) where: Base-Base interactions energy: -284.776 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.864 local terms energy: -117.863815 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -23.622 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -386.172861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.172861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.888900 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -106.979 Base-Backbone interact. energy: -1.168 local terms energy: -123.784782 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -24.631 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -359.507425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.507425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.965115 (E_RNA) where: Base-Base interactions energy: -243.710 where: short stacking energy: -108.230 Base-Backbone interact. energy: -0.286 local terms energy: -118.969140 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -546.269379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.269379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.716003 (E_RNA) where: Base-Base interactions energy: -379.862 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.981 local terms energy: -171.872571 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -49.329 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -538.262768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.262768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.229314 (E_RNA) where: Base-Base interactions energy: -372.934 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.592 local terms energy: -171.703306 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 6.967 (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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -520.093477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.093477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.319802 (E_RNA) where: Base-Base interactions energy: -365.291 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.002 local terms energy: -162.026293 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -494.436384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.436384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938033 (E_RNA) where: Base-Base interactions energy: -349.996 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.154 local terms energy: -149.787848 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -42.913 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: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -467.043106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.043106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.421980 (E_RNA) where: Base-Base interactions energy: -315.513 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.698 local terms energy: -155.210711 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -456.806669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.806669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.807170 (E_RNA) where: Base-Base interactions energy: -326.305 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.241 local terms energy: -135.262001 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -409.955080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.955080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.113619 (E_RNA) where: Base-Base interactions energy: -277.004 where: short stacking energy: -115.788 Base-Backbone interact. energy: -1.865 local terms energy: -134.243950 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -28.516 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -410.827266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.827266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.482923 (E_RNA) where: Base-Base interactions energy: -289.382 where: short stacking energy: -116.761 Base-Backbone interact. energy: -1.704 local terms energy: -122.396882 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -369.310322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.310322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.875221 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.412 local terms energy: -130.137944 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 1.565 (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: 101 Temperature: 1.350000 Total energy: -375.984689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.984689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.363363 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.614 local terms energy: -119.730748 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -35.078 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -538.771208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.771208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.318434 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.028 local terms energy: -159.333111 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -530.912929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.912929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447789 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.547 local terms energy: -149.147968 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.781 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: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -515.676611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.676611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.125496 (E_RNA) where: Base-Base interactions energy: -357.960 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.620 local terms energy: -164.545408 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.595 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: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -480.749222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.749222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.931033 (E_RNA) where: Base-Base interactions energy: -328.984 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.007 local terms energy: -158.940296 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -46.924 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -483.290983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.290983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.622055 (E_RNA) where: Base-Base interactions energy: -343.881 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.995 local terms energy: -146.745779 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 8.331 (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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -453.891245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.891245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.283593 (E_RNA) where: Base-Base interactions energy: -312.463 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.440 local terms energy: -145.380526 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -407.385650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.385650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.250902 (E_RNA) where: Base-Base interactions energy: -266.630 where: short stacking energy: -105.017 Base-Backbone interact. energy: -1.031 local terms energy: -141.589750 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -403.145569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.145569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.925413 (E_RNA) where: Base-Base interactions energy: -291.963 where: short stacking energy: -131.088 Base-Backbone interact. energy: -0.210 local terms energy: -114.752258 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -29.210 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: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -375.950215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.950215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.771229 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -106.670 Base-Backbone interact. energy: -0.654 local terms energy: -117.525119 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -339.879319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.879319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.826898 (E_RNA) where: Base-Base interactions energy: -231.086 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.038 local terms energy: -111.703299 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -544.769842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.769842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.100227 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.391 local terms energy: -164.220910 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -46.523 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: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -526.676629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.676629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.870129 (E_RNA) where: Base-Base interactions energy: -373.424 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.102 local terms energy: -160.343232 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -525.718746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.718746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.992642 (E_RNA) where: Base-Base interactions energy: -371.162 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.995 local terms energy: -156.836171 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -47.505 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -500.560925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.560925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.689473 (E_RNA) where: Base-Base interactions energy: -356.331 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.114 local terms energy: -150.244559 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -39.218 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -462.850716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.850716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.506675 (E_RNA) where: Base-Base interactions energy: -342.073 where: short stacking energy: -139.698 Base-Backbone interact. energy: -1.286 local terms energy: -127.148126 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 7.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -476.155064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.155064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.627830 (E_RNA) where: Base-Base interactions energy: -350.052 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.160 local terms energy: -132.415889 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -421.515487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.515487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.223612 (E_RNA) where: Base-Base interactions energy: -303.930 where: short stacking energy: -126.112 Base-Backbone interact. energy: 1.085 local terms energy: -122.378462 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -387.691826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.691826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460849 (E_RNA) where: Base-Base interactions energy: -273.274 where: short stacking energy: -117.359 Base-Backbone interact. energy: 0.529 local terms energy: -116.715701 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -368.859085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.859085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.763900 (E_RNA) where: Base-Base interactions energy: -254.438 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.431 local terms energy: -115.895681 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -27.049 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -357.491763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.491763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.759138 (E_RNA) where: Base-Base interactions energy: -255.174 where: short stacking energy: -117.145 Base-Backbone interact. energy: 1.680 local terms energy: -109.264807 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -26.532 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -529.143424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.614576 (E_RNA) where: Base-Base interactions energy: -364.510 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.498 local terms energy: -170.606118 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.251 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -537.973746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.973746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.472593 (E_RNA) where: Base-Base interactions energy: -372.492 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.209 local terms energy: -168.771478 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -523.716629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.907069 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.145 local terms energy: -149.680689 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -45.321 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: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -510.525922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.525922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790415 (E_RNA) where: Base-Base interactions energy: -360.517 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.079 local terms energy: -156.194808 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -43.806 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -472.947774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.947774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.645416 (E_RNA) where: Base-Base interactions energy: -336.837 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.022 local terms energy: -142.786234 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -42.379 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -450.615762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.615762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.829321 (E_RNA) where: Base-Base interactions energy: -311.628 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.290 local terms energy: -142.911232 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -410.257828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.257828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.552859 (E_RNA) where: Base-Base interactions energy: -279.134 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.660 local terms energy: -134.759314 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -443.558127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.558127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.559469 (E_RNA) where: Base-Base interactions energy: -312.197 where: short stacking energy: -136.504 Base-Backbone interact. energy: 0.569 local terms energy: -133.931653 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -359.267852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.267852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.098457 (E_RNA) where: Base-Base interactions energy: -246.446 where: short stacking energy: -91.708 Base-Backbone interact. energy: 0.576 local terms energy: -117.227545 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -371.196554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.196554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.735582 (E_RNA) where: Base-Base interactions energy: -253.134 where: short stacking energy: -104.899 Base-Backbone interact. energy: -0.755 local terms energy: -117.846621 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -551.841521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.343077 (E_RNA) where: Base-Base interactions energy: -392.201 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.144 local terms energy: -165.998419 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -525.938273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.938273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.222766 (E_RNA) where: Base-Base interactions energy: -367.145 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.079 local terms energy: -163.998638 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -44.822 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -523.715039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525969 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.818 local terms energy: -159.433138 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -511.151285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.151285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.916430 (E_RNA) where: Base-Base interactions energy: -362.713 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.346 local terms energy: -152.857647 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -487.026188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.026188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.401856 (E_RNA) where: Base-Base interactions energy: -342.023 where: short stacking energy: -143.301 Base-Backbone interact. energy: 0.609 local terms energy: -151.988218 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -446.681238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.681238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.531164 (E_RNA) where: Base-Base interactions energy: -311.458 where: short stacking energy: -126.916 Base-Backbone interact. energy: -0.549 local terms energy: -140.524062 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -34.751 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: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -424.111361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.111361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.454835 (E_RNA) where: Base-Base interactions energy: -297.794 where: short stacking energy: -113.939 Base-Backbone interact. energy: -1.065 local terms energy: -127.596093 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 2.343 (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: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -437.327472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.327472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.039480 (E_RNA) where: Base-Base interactions energy: -303.977 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.035 local terms energy: -137.027344 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -365.550760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.550760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.227893 (E_RNA) where: Base-Base interactions energy: -256.954 where: short stacking energy: -109.501 Base-Backbone interact. energy: -0.569 local terms energy: -111.704725 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -25.650 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: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -366.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.834074 (E_RNA) where: Base-Base interactions energy: -255.414 where: short stacking energy: -102.478 Base-Backbone interact. energy: -0.451 local terms energy: -113.968785 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -20.911 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -535.927063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.927063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.000584 (E_RNA) where: Base-Base interactions energy: -385.045 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.244 local terms energy: -156.711959 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -48.570 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -531.658063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.183469 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.322 local terms energy: -162.736675 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -515.549123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.546632 (E_RNA) where: Base-Base interactions energy: -359.292 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.589 local terms energy: -163.665195 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 7.998 (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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -515.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.437398 (E_RNA) where: Base-Base interactions energy: -364.506 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.626 local terms energy: -157.305191 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -43.741 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: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -440.571713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.571713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.992692 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -122.299 Base-Backbone interact. energy: 1.535 local terms energy: -131.997584 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -464.179746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.179746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.131188 (E_RNA) where: Base-Base interactions energy: -327.166 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.108 local terms energy: -142.857025 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -478.013057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.013057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.528604 (E_RNA) where: Base-Base interactions energy: -336.065 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.127 local terms energy: -147.335837 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -42.023 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -403.802770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.802770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.039489 (E_RNA) where: Base-Base interactions energy: -276.647 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.383 local terms energy: -129.009551 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -350.360663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.360663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.557839 (E_RNA) where: Base-Base interactions energy: -236.302 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.194 local terms energy: -119.061942 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -17.248 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -321.102204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.102204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.326980 (E_RNA) where: Base-Base interactions energy: -225.033 where: short stacking energy: -100.133 Base-Backbone interact. energy: -0.254 local terms energy: -100.039318 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -538.368892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.368892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281447 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.102 local terms energy: -163.703979 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -513.108711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.108711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.921382 (E_RNA) where: Base-Base interactions energy: -358.721 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.013 local terms energy: -161.186879 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -516.070351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.070351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.307418 (E_RNA) where: Base-Base interactions energy: -361.723 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.340 local terms energy: -160.243951 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -45.987 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: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -509.015104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.015104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463886 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.702 local terms energy: -146.956787 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -455.856136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.607307 (E_RNA) where: Base-Base interactions energy: -312.116 where: short stacking energy: -133.164 Base-Backbone interact. energy: -0.462 local terms energy: -151.029028 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 7.751 (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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -459.422721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.422721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.401421 (E_RNA) where: Base-Base interactions energy: -313.330 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.164 local terms energy: -149.907251 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -40.033 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: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -439.681485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.681485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.527479 (E_RNA) where: Base-Base interactions energy: -309.714 where: short stacking energy: -130.959 Base-Backbone interact. energy: 0.118 local terms energy: -136.932254 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -36.818 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -372.394760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.394760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.487905 (E_RNA) where: Base-Base interactions energy: -257.855 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.641 local terms energy: -115.992114 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -381.676017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.676017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.733877 (E_RNA) where: Base-Base interactions energy: -263.776 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.662 local terms energy: -119.295488 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -359.248750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.248750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.279171 (E_RNA) where: Base-Base interactions energy: -256.620 where: short stacking energy: -99.616 Base-Backbone interact. energy: 1.648 local terms energy: -105.306761 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -539.007218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.007218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.351693 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -163.401 Base-Backbone interact. energy: 0.521 local terms energy: -162.402220 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -527.145362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.145362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.818657 (E_RNA) where: Base-Base interactions energy: -370.655 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.176 local terms energy: -161.987311 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -46.105 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -504.198499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.198499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.194275 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.249 local terms energy: -144.082102 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -46.557 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -481.131354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.131354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.964029 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.661 local terms energy: -155.226475 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -468.134869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.174220 (E_RNA) where: Base-Base interactions energy: -320.846 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.141 local terms energy: -154.186945 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -42.636 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -455.177766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.177766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.949599 (E_RNA) where: Base-Base interactions energy: -325.720 where: short stacking energy: -136.800 Base-Backbone interact. energy: -0.329 local terms energy: -135.900193 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -32.236 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: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -446.914974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.914974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.990422 (E_RNA) where: Base-Base interactions energy: -314.042 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.202 local terms energy: -139.746695 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -33.575 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: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -375.757075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.757075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.863648 (E_RNA) where: Base-Base interactions energy: -250.429 where: short stacking energy: -107.978 Base-Backbone interact. energy: -0.362 local terms energy: -128.072697 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -378.062457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.062457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.562297 (E_RNA) where: Base-Base interactions energy: -282.041 where: short stacking energy: -101.798 Base-Backbone interact. energy: -1.558 local terms energy: -95.963950 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -308.853841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.853841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.902685 (E_RNA) where: Base-Base interactions energy: -211.499 where: short stacking energy: -81.914 Base-Backbone interact. energy: -0.208 local terms energy: -101.195991 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -12.038 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: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -539.861532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.861532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095469 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.356 local terms energy: -165.267564 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.390 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: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -527.119901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.119901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.264230 (E_RNA) where: Base-Base interactions energy: -370.087 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.142 local terms energy: -162.034436 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -48.474 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -491.327836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.327836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.436479 (E_RNA) where: Base-Base interactions energy: -349.204 where: short stacking energy: -138.548 Base-Backbone interact. energy: -0.856 local terms energy: -148.376147 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -472.569948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.569948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827781 (E_RNA) where: Base-Base interactions energy: -337.047 where: short stacking energy: -141.539 Base-Backbone interact. energy: 1.111 local terms energy: -143.892090 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 7.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -486.069325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.069325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.528025 (E_RNA) where: Base-Base interactions energy: -334.284 where: short stacking energy: -143.046 Base-Backbone interact. energy: -0.228 local terms energy: -157.016852 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -45.189 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -412.005831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.802606 (E_RNA) where: Base-Base interactions energy: -282.665 where: short stacking energy: -123.385 Base-Backbone interact. energy: -0.675 local terms energy: -133.462075 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -31.369 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -439.967529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.967529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.409782 (E_RNA) where: Base-Base interactions energy: -308.681 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.101 local terms energy: -138.627497 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -41.256 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -438.069949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.069949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.857141 (E_RNA) where: Base-Base interactions energy: -310.746 where: short stacking energy: -139.514 Base-Backbone interact. energy: -0.806 local terms energy: -128.305231 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -364.935421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.935421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.854161 (E_RNA) where: Base-Base interactions energy: -247.157 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.779 local terms energy: -120.918627 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -19.815 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -360.246071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.246071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.094681 (E_RNA) where: Base-Base interactions energy: -244.572 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.293 local terms energy: -119.230192 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 3.849 (S_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: 110 Temperature: 0.900000 Total energy: -536.395173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.251244 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.210 local terms energy: -170.815767 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -535.812843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.812843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926697 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.240 local terms energy: -148.522732 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -44.019 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -484.142735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.142735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.910957 (E_RNA) where: Base-Base interactions energy: -347.038 where: short stacking energy: -132.114 Base-Backbone interact. energy: -0.051 local terms energy: -139.822432 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -473.146974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.146974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.988881 (E_RNA) where: Base-Base interactions energy: -324.863 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.899 local terms energy: -154.227103 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -39.889 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -465.467316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.467316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.673484 (E_RNA) where: Base-Base interactions energy: -328.996 where: short stacking energy: -143.781 Base-Backbone interact. energy: 1.597 local terms energy: -144.274149 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -440.354957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.354957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.050003 (E_RNA) where: Base-Base interactions energy: -306.232 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.073 local terms energy: -136.745398 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 2.695 (S_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: 110 Temperature: 1.200000 Total energy: -449.823218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.823218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.246807 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -134.379 Base-Backbone interact. energy: -0.275 local terms energy: -124.788474 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -32.362 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -447.722400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.722400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.254436 (E_RNA) where: Base-Base interactions energy: -307.531 where: short stacking energy: -142.200 Base-Backbone interact. energy: -1.368 local terms energy: -144.355601 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -40.774 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -355.855978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.855978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.019993 (E_RNA) where: Base-Base interactions energy: -242.888 where: short stacking energy: -102.129 Base-Backbone interact. energy: -0.089 local terms energy: -114.043011 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -362.269400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.269400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.259937 (E_RNA) where: Base-Base interactions energy: -250.649 where: short stacking energy: -96.325 Base-Backbone interact. energy: -0.241 local terms energy: -112.369847 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -20.406 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: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -546.446252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.446252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177072 (E_RNA) where: Base-Base interactions energy: -390.126 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.069 local terms energy: -164.982552 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.905 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -517.142510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.142510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.803469 (E_RNA) where: Base-Base interactions energy: -360.909 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.705 local terms energy: -164.189759 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 8.661 (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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -534.575330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.887457 (E_RNA) where: Base-Base interactions energy: -372.170 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.413 local terms energy: -167.304802 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.499 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -509.824527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.824527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.048961 (E_RNA) where: Base-Base interactions energy: -356.154 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.003 local terms energy: -159.891973 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -472.820079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.820079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.960554 (E_RNA) where: Base-Base interactions energy: -343.530 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.353 local terms energy: -135.077559 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -43.527 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -431.442033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.442033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.016210 (E_RNA) where: Base-Base interactions energy: -295.666 where: short stacking energy: -134.762 Base-Backbone interact. energy: 1.844 local terms energy: -141.194625 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -463.215272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.215272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.024886 (E_RNA) where: Base-Base interactions energy: -327.623 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.229 local terms energy: -138.173182 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 2.810 (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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -427.875592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.875592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.897425 (E_RNA) where: Base-Base interactions energy: -310.459 where: short stacking energy: -122.925 Base-Backbone interact. energy: -1.256 local terms energy: -122.181854 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -29.738 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -364.242739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.242739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.411446 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -106.934 Base-Backbone interact. energy: -1.302 local terms energy: -109.453471 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -362.624395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.624395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.217779 (E_RNA) where: Base-Base interactions energy: -249.778 where: short stacking energy: -103.761 Base-Backbone interact. energy: -1.254 local terms energy: -113.185738 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -539.041869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.795092 (E_RNA) where: Base-Base interactions energy: -380.220 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.939 local terms energy: -163.635906 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -515.798075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.798075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361938 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.322 local terms energy: -164.950894 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -44.184 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -520.012755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.012755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.420194 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.181 local terms energy: -155.914696 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -509.183254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.979667 (E_RNA) where: Base-Base interactions energy: -368.195 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.297 local terms energy: -146.487070 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -427.441248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.441248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.738354 (E_RNA) where: Base-Base interactions energy: -301.604 where: short stacking energy: -126.953 Base-Backbone interact. energy: -1.117 local terms energy: -127.016966 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -28.883 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -461.850683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.850683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.735773 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -131.325 Base-Backbone interact. energy: -0.353 local terms energy: -143.343823 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -34.855 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -433.771451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.771451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.441316 (E_RNA) where: Base-Base interactions energy: -302.050 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.346 local terms energy: -134.046097 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -36.650 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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -413.253618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.253618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.453218 (E_RNA) where: Base-Base interactions energy: -291.781 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.338 local terms energy: -125.334646 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 4.200 (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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -383.715505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.715505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.460926 (E_RNA) where: Base-Base interactions energy: -262.972 where: short stacking energy: -112.525 Base-Backbone interact. energy: -0.233 local terms energy: -121.255674 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -343.653212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.653212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.271460 (E_RNA) where: Base-Base interactions energy: -246.225 where: short stacking energy: -98.243 Base-Backbone interact. energy: -1.315 local terms energy: -98.731812 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -21.857 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -546.745025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.745025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.732903 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.082 local terms energy: -161.025237 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -46.829 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -531.462032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.462032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.042684 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.433 local terms energy: -165.077012 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -43.657 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -504.027528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.027528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.593175 (E_RNA) where: Base-Base interactions energy: -356.433 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.133 local terms energy: -154.028035 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -40.416 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -504.493110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.493110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.033598 (E_RNA) where: Base-Base interactions energy: -348.936 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.712 local terms energy: -161.385030 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -45.260 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -431.131068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.131068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.909823 (E_RNA) where: Base-Base interactions energy: -310.359 where: short stacking energy: -124.433 Base-Backbone interact. energy: -0.982 local terms energy: -121.568650 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -446.808522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.808522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.146719 (E_RNA) where: Base-Base interactions energy: -315.511 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.868 local terms energy: -131.768414 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -433.130324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.130324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.597038 (E_RNA) where: Base-Base interactions energy: -300.841 where: short stacking energy: -123.071 Base-Backbone interact. energy: -0.393 local terms energy: -139.362747 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -398.995044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.995044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.401206 (E_RNA) where: Base-Base interactions energy: -283.465 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.457 local terms energy: -119.479009 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -388.820493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.820493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.077240 (E_RNA) where: Base-Base interactions energy: -269.148 where: short stacking energy: -122.449 Base-Backbone interact. energy: 0.841 local terms energy: -123.770361 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -365.772860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.772860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.373151 (E_RNA) where: Base-Base interactions energy: -252.062 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.553 local terms energy: -117.757652 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 4.600 (S_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: 114 Temperature: 0.900000 Total energy: -543.215044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.215044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.561968 (E_RNA) where: Base-Base interactions energy: -382.715 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.331 local terms energy: -167.515547 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -45.998 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -524.914317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.914317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850917 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.722 local terms energy: -152.710786 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -516.637232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.637232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.454393 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.163 local terms energy: -155.277031 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 3.817 (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: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -522.620697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.620697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.193669 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -152.549 Base-Backbone interact. energy: 2.935 local terms energy: -150.821167 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -430.076415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.076415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.233376 (E_RNA) where: Base-Base interactions energy: -296.788 where: short stacking energy: -128.963 Base-Backbone interact. energy: -0.080 local terms energy: -135.365676 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -36.380 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -430.036050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.036050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.199466 (E_RNA) where: Base-Base interactions energy: -306.778 where: short stacking energy: -128.925 Base-Backbone interact. energy: 0.536 local terms energy: -124.957925 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -438.104174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.104174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.601151 (E_RNA) where: Base-Base interactions energy: -314.531 where: short stacking energy: -131.426 Base-Backbone interact. energy: 0.874 local terms energy: -130.944510 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 6.497 (S_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: 114 Temperature: 1.250000 Total energy: -401.800004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.800004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.176454 (E_RNA) where: Base-Base interactions energy: -283.633 where: short stacking energy: -112.689 Base-Backbone interact. energy: -0.334 local terms energy: -124.209406 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -391.039952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.039952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.025052 (E_RNA) where: Base-Base interactions energy: -279.723 where: short stacking energy: -113.583 Base-Backbone interact. energy: 3.406 local terms energy: -115.708117 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -332.641875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.641875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.252321 (E_RNA) where: Base-Base interactions energy: -223.584 where: short stacking energy: -85.447 Base-Backbone interact. energy: -0.065 local terms energy: -112.603069 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -23.818 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -536.458739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.458739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331163 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.032 local terms energy: -157.394042 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 6.872 (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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -525.582477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.582477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.359375 (E_RNA) where: Base-Base interactions energy: -380.370 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.455 local terms energy: -148.533894 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 3.777 (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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -503.062694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.062694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.968531 (E_RNA) where: Base-Base interactions energy: -354.014 where: short stacking energy: -147.988 Base-Backbone interact. energy: 1.719 local terms energy: -151.672775 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.906 (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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -528.521181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.521181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075465 (E_RNA) where: Base-Base interactions energy: -366.140 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.485 local terms energy: -167.450816 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.059 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: 115 Temperature: 1.100000 Total energy: -455.097351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.097351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.876269 (E_RNA) where: Base-Base interactions energy: -318.444 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.607 local terms energy: -137.825234 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -450.970965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.970965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.055827 (E_RNA) where: Base-Base interactions energy: -317.771 where: short stacking energy: -135.043 Base-Backbone interact. energy: -1.188 local terms energy: -138.096919 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -445.012658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.012658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.730731 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -120.511 Base-Backbone interact. energy: -0.260 local terms energy: -134.453836 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -31.953 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -408.872172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.872172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.420324 (E_RNA) where: Base-Base interactions energy: -289.741 where: short stacking energy: -122.293 Base-Backbone interact. energy: -0.162 local terms energy: -121.517735 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -360.935117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.935117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.841711 (E_RNA) where: Base-Base interactions energy: -246.018 where: short stacking energy: -95.957 Base-Backbone interact. energy: -3.761 local terms energy: -118.062661 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -20.656 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -352.331507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.753284 (E_RNA) where: Base-Base interactions energy: -253.110 where: short stacking energy: -94.121 Base-Backbone interact. energy: 0.270 local terms energy: -104.912893 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -552.551000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.551000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606942 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.459 local terms energy: -168.656303 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -542.375352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.375352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508819 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.782 local terms energy: -161.347033 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -523.804944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.804944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.748712 (E_RNA) where: Base-Base interactions energy: -362.950 where: short stacking energy: -162.984 Base-Backbone interact. energy: 0.019 local terms energy: -164.817910 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -510.280103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.280103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.603152 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -141.431 Base-Backbone interact. energy: -0.148 local terms energy: -147.338251 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -459.877820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.877820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.955946 (E_RNA) where: Base-Base interactions energy: -326.160 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.098 local terms energy: -138.697674 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -32.457 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -428.995625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.995625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.565498 (E_RNA) where: Base-Base interactions energy: -285.547 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.086 local terms energy: -146.931779 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -36.907 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -408.424673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.424673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.233402 (E_RNA) where: Base-Base interactions energy: -267.914 where: short stacking energy: -111.496 Base-Backbone interact. energy: 0.539 local terms energy: -142.858765 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -439.151408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.151408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.063517 (E_RNA) where: Base-Base interactions energy: -309.008 where: short stacking energy: -134.526 Base-Backbone interact. energy: 1.348 local terms energy: -136.403109 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -36.599 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -375.439607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.439607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.095278 (E_RNA) where: Base-Base interactions energy: -250.410 where: short stacking energy: -106.867 Base-Backbone interact. energy: -0.908 local terms energy: -124.777094 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -339.436655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.436655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.184117 (E_RNA) where: Base-Base interactions energy: -226.003 where: short stacking energy: -88.543 Base-Backbone interact. energy: -1.129 local terms energy: -114.052783 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -543.286210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.286210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.657453 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.518 local terms energy: -168.302859 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -42.962 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -530.644353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.644353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.337544 (E_RNA) where: Base-Base interactions energy: -374.243 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.480 local terms energy: -161.614354 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -524.156731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.156731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.120198 (E_RNA) where: Base-Base interactions energy: -377.331 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.267 local terms energy: -152.522290 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -41.328 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -501.828997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.828997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842207 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.557 local terms energy: -133.834287 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -40.100 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -471.540856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.540856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.384722 (E_RNA) where: Base-Base interactions energy: -328.871 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.256 local terms energy: -148.257354 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -421.538486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.538486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.566009 (E_RNA) where: Base-Base interactions energy: -292.445 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.039 local terms energy: -132.081966 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 3.028 (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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -431.755514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.755514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.545840 (E_RNA) where: Base-Base interactions energy: -309.612 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.999 local terms energy: -123.935093 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -27.338 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -444.807232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.807232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.116510 (E_RNA) where: Base-Base interactions energy: -318.420 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.020 local terms energy: -133.677168 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -35.906 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -356.291216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.291216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.606681 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -111.610 Base-Backbone interact. energy: 3.904 local terms energy: -110.097555 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -371.139350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.139350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.327236 (E_RNA) where: Base-Base interactions energy: -248.294 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.699 local terms energy: -123.334312 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -544.954398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.553048 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.414 local terms energy: -159.917551 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -47.242 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -532.366747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.366747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.684689 (E_RNA) where: Base-Base interactions energy: -386.954 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.673 local terms energy: -150.057637 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -46.621 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -521.742267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.742267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.237333 (E_RNA) where: Base-Base interactions energy: -364.531 where: short stacking energy: -146.488 Base-Backbone interact. energy: -1.000 local terms energy: -162.706135 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -510.011855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.011855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.314070 (E_RNA) where: Base-Base interactions energy: -369.956 where: short stacking energy: -142.023 Base-Backbone interact. energy: -1.448 local terms energy: -142.909998 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -36.776 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -481.081338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.081338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404602 (E_RNA) where: Base-Base interactions energy: -322.640 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.315 local terms energy: -163.449186 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -446.579247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.579247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.560842 (E_RNA) where: Base-Base interactions energy: -319.267 where: short stacking energy: -134.509 Base-Backbone interact. energy: 0.046 local terms energy: -130.340256 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -470.902564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.902564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.080034 (E_RNA) where: Base-Base interactions energy: -333.736 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.186 local terms energy: -144.158140 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -44.888 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -427.507770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.507770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.554403 (E_RNA) where: Base-Base interactions energy: -305.475 where: short stacking energy: -126.862 Base-Backbone interact. energy: -1.173 local terms energy: -124.907115 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -409.164293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.164293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.189460 (E_RNA) where: Base-Base interactions energy: -279.832 where: short stacking energy: -124.692 Base-Backbone interact. energy: -0.616 local terms energy: -130.741529 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -347.870479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.870479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.487287 (E_RNA) where: Base-Base interactions energy: -237.728 where: short stacking energy: -101.673 Base-Backbone interact. energy: -1.198 local terms energy: -115.561107 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -547.892846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665606 (E_RNA) where: Base-Base interactions energy: -382.951 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.168 local terms energy: -169.546272 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -48.242 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -528.320852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.320852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.767795 (E_RNA) where: Base-Base interactions energy: -366.128 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.092 local terms energy: -167.548078 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -47.334 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: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -521.775135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.775135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.649881 (E_RNA) where: Base-Base interactions energy: -373.073 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.064 local terms energy: -155.513335 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -43.780 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -529.329849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390959 (E_RNA) where: Base-Base interactions energy: -375.432 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.123 local terms energy: -160.836029 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -46.798 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: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -486.680104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.680104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.384554 (E_RNA) where: Base-Base interactions energy: -346.066 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.005 local terms energy: -146.313665 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -481.138815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.138815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.308070 (E_RNA) where: Base-Base interactions energy: -329.194 where: short stacking energy: -145.981 Base-Backbone interact. energy: -0.596 local terms energy: -157.517831 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -423.204681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.204681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.599421 (E_RNA) where: Base-Base interactions energy: -301.484 where: short stacking energy: -118.636 Base-Backbone interact. energy: 3.029 local terms energy: -129.144493 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -30.457 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: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -401.171913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.171913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.017867 (E_RNA) where: Base-Base interactions energy: -277.514 where: short stacking energy: -116.402 Base-Backbone interact. energy: -0.596 local terms energy: -123.906970 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -385.414430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.414430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.348614 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -119.876 Base-Backbone interact. energy: 1.568 local terms energy: -126.757994 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -379.146465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.146465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.399767 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -109.253 Base-Backbone interact. energy: -1.104 local terms energy: -122.656731 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -541.498963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525530 (E_RNA) where: Base-Base interactions energy: -381.049 where: short stacking energy: -164.566 Base-Backbone interact. energy: -1.051 local terms energy: -166.426026 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -521.924707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.924707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477575 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.107 local terms energy: -151.227374 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -47.315 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -514.292103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.292103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.551722 (E_RNA) where: Base-Base interactions energy: -365.745 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.181 local terms energy: -155.625040 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -45.681 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -506.269978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.269978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.930087 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.225 local terms energy: -147.221479 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -46.417 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: 120 Temperature: 1.100000 Total energy: -480.176682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.176682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.307659 (E_RNA) where: Base-Base interactions energy: -332.136 where: short stacking energy: -142.565 Base-Backbone interact. energy: -1.394 local terms energy: -151.777527 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -480.612673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.612673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082196 (E_RNA) where: Base-Base interactions energy: -342.316 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.304 local terms energy: -142.462718 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 4.470 (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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -425.177419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.177419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.746307 (E_RNA) where: Base-Base interactions energy: -299.011 where: short stacking energy: -121.424 Base-Backbone interact. energy: -0.646 local terms energy: -127.089557 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 1.569 (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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -386.875757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.875757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.009761 (E_RNA) where: Base-Base interactions energy: -270.459 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.712 local terms energy: -117.838078 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -401.384169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.384169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.055955 (E_RNA) where: Base-Base interactions energy: -263.849 where: short stacking energy: -109.615 Base-Backbone interact. energy: -1.083 local terms energy: -138.123775 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -377.722746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.722746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.764336 (E_RNA) where: Base-Base interactions energy: -269.808 where: short stacking energy: -97.856 Base-Backbone interact. energy: -0.367 local terms energy: -116.589249 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -541.597474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.633221 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.703 local terms energy: -164.127153 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -526.726103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.726103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.200649 (E_RNA) where: Base-Base interactions energy: -375.859 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.189 local terms energy: -156.153477 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -509.592377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.592377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.319489 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.152 local terms energy: -161.599907 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -49.689 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -478.314168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.314168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.615126 (E_RNA) where: Base-Base interactions energy: -349.704 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.216 local terms energy: -133.695123 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.496 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -499.766149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.766149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.632619 (E_RNA) where: Base-Base interactions energy: -351.005 where: short stacking energy: -146.884 Base-Backbone interact. energy: -1.080 local terms energy: -155.547010 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -427.536486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.536486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.282649 (E_RNA) where: Base-Base interactions energy: -300.985 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.423 local terms energy: -126.875075 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -448.778827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.778827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.204088 (E_RNA) where: Base-Base interactions energy: -312.808 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.235 local terms energy: -144.161253 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 8.425 (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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -400.745636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.745636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.900935 (E_RNA) where: Base-Base interactions energy: -281.929 where: short stacking energy: -130.577 Base-Backbone interact. energy: 0.112 local terms energy: -123.084658 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -369.143930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.143930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.498055 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -106.379 Base-Backbone interact. energy: -0.693 local terms energy: -114.087415 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -23.434 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -359.449436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.449436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.434951 (E_RNA) where: Base-Base interactions energy: -247.962 where: short stacking energy: -98.765 Base-Backbone interact. energy: -2.138 local terms energy: -113.335469 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -21.022 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: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -543.172053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.172053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614455 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.637 local terms energy: -165.334353 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.099 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -535.181690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.181690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889371 (E_RNA) where: Base-Base interactions energy: -377.271 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.790 local terms energy: -163.828040 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.323 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -519.125909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.356428 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.221 local terms energy: -149.586464 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -507.421820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.421820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.124213 (E_RNA) where: Base-Base interactions energy: -360.706 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.922 local terms energy: -151.496155 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -44.624 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -503.461406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.461406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.408911 (E_RNA) where: Base-Base interactions energy: -347.454 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.107 local terms energy: -161.847972 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -43.555 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -436.056301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.056301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.555904 (E_RNA) where: Base-Base interactions energy: -306.511 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.538 local terms energy: -130.506325 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -453.487274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.487274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.098927 (E_RNA) where: Base-Base interactions energy: -315.363 where: short stacking energy: -134.470 Base-Backbone interact. energy: -0.224 local terms energy: -144.512513 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -38.793 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -399.631942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.631942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.899221 (E_RNA) where: Base-Base interactions energy: -279.390 where: short stacking energy: -118.666 Base-Backbone interact. energy: -0.636 local terms energy: -121.872519 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -386.816165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.816165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.379953 (E_RNA) where: Base-Base interactions energy: -268.300 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.911 local terms energy: -121.168642 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -375.206948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.206948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.493793 (E_RNA) where: Base-Base interactions energy: -274.986 where: short stacking energy: -110.939 Base-Backbone interact. energy: -0.838 local terms energy: -104.669454 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -531.204277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.204277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.740835 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.564 local terms energy: -166.027464 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 8.537 (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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -528.871288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.114360 (E_RNA) where: Base-Base interactions energy: -367.695 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.189 local terms energy: -166.230556 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -47.948 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: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -521.317960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.435382 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.454 local terms energy: -155.925653 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -502.949504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.949504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.749513 (E_RNA) where: Base-Base interactions energy: -363.582 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.811 local terms energy: -143.356509 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -45.761 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: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -486.950524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.950524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.707404 (E_RNA) where: Base-Base interactions energy: -340.876 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.270 local terms energy: -151.561309 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 5.757 (S_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: 123 Temperature: 1.150000 Total energy: -467.114354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.114354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.280132 (E_RNA) where: Base-Base interactions energy: -330.768 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.029 local terms energy: -142.482900 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -428.462056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.462056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.586183 (E_RNA) where: Base-Base interactions energy: -292.290 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.166 local terms energy: -137.129458 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -407.475382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.475382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.505976 (E_RNA) where: Base-Base interactions energy: -289.585 where: short stacking energy: -118.268 Base-Backbone interact. energy: -0.241 local terms energy: -121.680343 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -404.968992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.968992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.832491 (E_RNA) where: Base-Base interactions energy: -286.083 where: short stacking energy: -102.616 Base-Backbone interact. energy: 2.741 local terms energy: -123.490766 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -29.118 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -357.296493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.296493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.073811 (E_RNA) where: Base-Base interactions energy: -237.794 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.299 local terms energy: -121.981357 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -23.614 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: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -540.944220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.944220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.355449 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.344 local terms energy: -169.779892 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.197 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -535.167880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.167880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009804 (E_RNA) where: Base-Base interactions energy: -383.699 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.156 local terms energy: -158.153896 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -46.720 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -512.736461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.736461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.650579 (E_RNA) where: Base-Base interactions energy: -363.002 where: short stacking energy: -151.182 Base-Backbone interact. energy: 0.497 local terms energy: -156.145842 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -50.208 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: 124 Temperature: 1.050000 Total energy: -501.977794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.977794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.757509 (E_RNA) where: Base-Base interactions energy: -353.774 where: short stacking energy: -148.419 Base-Backbone interact. energy: 0.304 local terms energy: -152.288359 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -39.272 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -465.811151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.811151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.349295 (E_RNA) where: Base-Base interactions energy: -326.253 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.077 local terms energy: -148.019421 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 8.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -454.882786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.882786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.576817 (E_RNA) where: Base-Base interactions energy: -331.437 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.035 local terms energy: -128.105021 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -34.927 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -406.766979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.766979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.552202 (E_RNA) where: Base-Base interactions energy: -274.797 where: short stacking energy: -113.509 Base-Backbone interact. energy: -0.964 local terms energy: -133.791268 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -406.383922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.383922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.884049 (E_RNA) where: Base-Base interactions energy: -289.317 where: short stacking energy: -121.651 Base-Backbone interact. energy: -1.800 local terms energy: -117.767427 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -28.297 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -375.305666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.305666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.720713 (E_RNA) where: Base-Base interactions energy: -260.595 where: short stacking energy: -110.850 Base-Backbone interact. energy: 1.038 local terms energy: -118.163780 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -24.474 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -398.711804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.711804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.969963 (E_RNA) where: Base-Base interactions energy: -276.627 where: short stacking energy: -119.150 Base-Backbone interact. energy: -1.398 local terms energy: -122.945266 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 2.258 (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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -539.800756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.677394 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -160.069 Base-Backbone interact. energy: 0.098 local terms energy: -164.053644 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -535.517128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.517128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.936160 (E_RNA) where: Base-Base interactions energy: -385.680 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.107 local terms energy: -156.149564 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -510.415362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.415362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.493327 (E_RNA) where: Base-Base interactions energy: -355.785 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.012 local terms energy: -161.696033 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -513.134186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.134186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.969693 (E_RNA) where: Base-Base interactions energy: -357.102 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.409 local terms energy: -161.458963 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -49.907 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -487.353289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.353289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.398869 (E_RNA) where: Base-Base interactions energy: -347.605 where: short stacking energy: -151.999 Base-Backbone interact. energy: 1.858 local terms energy: -147.652152 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -469.671019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.671019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.141047 (E_RNA) where: Base-Base interactions energy: -345.454 where: short stacking energy: -148.189 Base-Backbone interact. energy: 0.155 local terms energy: -129.842105 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -40.205 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -439.308999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.308999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.479997 (E_RNA) where: Base-Base interactions energy: -307.861 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.156 local terms energy: -133.462733 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.969 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: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -382.376499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.376499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.363216 (E_RNA) where: Base-Base interactions energy: -284.415 where: short stacking energy: -114.615 Base-Backbone interact. energy: 0.541 local terms energy: -103.489176 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -23.350 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -370.334297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.334297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543847 (E_RNA) where: Base-Base interactions energy: -258.047 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.947 local terms energy: -112.549797 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -399.926457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.926457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.955340 (E_RNA) where: Base-Base interactions energy: -275.166 where: short stacking energy: -125.806 Base-Backbone interact. energy: -0.302 local terms energy: -126.487228 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -33.875 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -552.589425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.881515 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.590 local terms energy: -165.738480 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -524.948011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.948011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.193018 (E_RNA) where: Base-Base interactions energy: -372.702 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.073 local terms energy: -158.418241 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.518 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: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -515.346048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.346048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.383891 (E_RNA) where: Base-Base interactions energy: -360.308 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.357 local terms energy: -160.718967 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.092 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: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -503.384361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.384361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829088 (E_RNA) where: Base-Base interactions energy: -358.780 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.565 local terms energy: -150.484295 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.705 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -455.577697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.577697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.229449 (E_RNA) where: Base-Base interactions energy: -330.928 where: short stacking energy: -132.332 Base-Backbone interact. energy: -1.792 local terms energy: -130.509177 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -34.012 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -463.353535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.353535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.368109 (E_RNA) where: Base-Base interactions energy: -334.242 where: short stacking energy: -146.530 Base-Backbone interact. energy: 0.926 local terms energy: -137.051396 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -437.411495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.411495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.133021 (E_RNA) where: Base-Base interactions energy: -308.259 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.029 local terms energy: -130.844898 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -29.165 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -355.970670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.970670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.226449 (E_RNA) where: Base-Base interactions energy: -252.080 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.778 local terms energy: -106.368970 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -373.671176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.671176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.956179 (E_RNA) where: Base-Base interactions energy: -267.297 where: short stacking energy: -105.143 Base-Backbone interact. energy: -1.150 local terms energy: -111.509878 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -29.366 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -384.202261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.202261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.614173 (E_RNA) where: Base-Base interactions energy: -271.630 where: short stacking energy: -108.348 Base-Backbone interact. energy: -0.161 local terms energy: -113.822966 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -548.957064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.957064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778046 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.252 local terms energy: -161.205092 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -517.270327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.630564 (E_RNA) where: Base-Base interactions energy: -359.962 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.010 local terms energy: -161.657875 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.506 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -526.114229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.114229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.819281 (E_RNA) where: Base-Base interactions energy: -376.318 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.242 local terms energy: -155.259472 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -499.377679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.377679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.133728 (E_RNA) where: Base-Base interactions energy: -352.116 where: short stacking energy: -138.181 Base-Backbone interact. energy: -0.138 local terms energy: -152.880034 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -485.943087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.943087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341439 (E_RNA) where: Base-Base interactions energy: -345.971 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.337 local terms energy: -145.033476 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -459.982184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.982184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.830904 (E_RNA) where: Base-Base interactions energy: -321.080 where: short stacking energy: -137.757 Base-Backbone interact. energy: -1.381 local terms energy: -144.369251 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -45.901 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -436.300010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.300010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.034079 (E_RNA) where: Base-Base interactions energy: -296.832 where: short stacking energy: -130.793 Base-Backbone interact. energy: -0.334 local terms energy: -140.868829 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -439.513870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.513870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.081934 (E_RNA) where: Base-Base interactions energy: -300.807 where: short stacking energy: -126.640 Base-Backbone interact. energy: -0.140 local terms energy: -147.135016 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -353.817631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.817631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.896285 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -99.177 Base-Backbone interact. energy: 2.449 local terms energy: -125.819147 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -394.574971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.574971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.318639 (E_RNA) where: Base-Base interactions energy: -272.307 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.564 local terms energy: -123.447754 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -26.652 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -525.143458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.143458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.562949 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.146 local terms energy: -159.055881 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -546.061076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.852523 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.194 local terms energy: -170.394489 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -49.637 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -512.172755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.172755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797925 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -143.606 Base-Backbone interact. energy: 0.216 local terms energy: -147.221031 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -44.927 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: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -508.649440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.649440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.527221 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.120 local terms energy: -158.273594 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -44.466 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -485.984056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.984056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.476692 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -153.085 Base-Backbone interact. energy: -0.162 local terms energy: -137.253975 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -451.842274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.842274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849909 (E_RNA) where: Base-Base interactions energy: -315.591 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.152 local terms energy: -143.107066 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -441.410511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.410511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.418039 (E_RNA) where: Base-Base interactions energy: -303.056 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.004 local terms energy: -140.357536 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -39.147 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: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -434.309280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.309280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.570129 (E_RNA) where: Base-Base interactions energy: -297.527 where: short stacking energy: -121.219 Base-Backbone interact. energy: -1.800 local terms energy: -141.243385 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -389.487243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.487243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102368 (E_RNA) where: Base-Base interactions energy: -273.676 where: short stacking energy: -123.758 Base-Backbone interact. energy: -0.078 local terms energy: -117.347546 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 1.615 (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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -359.574604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.574604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.310078 (E_RNA) where: Base-Base interactions energy: -242.624 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.230 local terms energy: -119.456516 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -22.920 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -535.259108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.259108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.005174 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.363 local terms energy: -158.405272 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -528.501974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.686346 (E_RNA) where: Base-Base interactions energy: -370.367 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.115 local terms energy: -163.204156 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -524.006141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.006141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.728395 (E_RNA) where: Base-Base interactions energy: -366.485 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.612 local terms energy: -163.631668 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. 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: -507.038122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.038122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.763610 (E_RNA) where: Base-Base interactions energy: -356.666 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.024 local terms energy: -156.073803 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -482.238143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.238143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705971 (E_RNA) where: Base-Base interactions energy: -344.784 where: short stacking energy: -150.518 Base-Backbone interact. energy: 1.059 local terms energy: -145.980850 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -45.503 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -437.916612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.916612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.857508 (E_RNA) where: Base-Base interactions energy: -293.083 where: short stacking energy: -130.424 Base-Backbone interact. energy: -0.296 local terms energy: -145.478781 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -440.257750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.257750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.885221 (E_RNA) where: Base-Base interactions energy: -313.977 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.106 local terms energy: -133.801894 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -36.433 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: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -461.925438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.925438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.743823 (E_RNA) where: Base-Base interactions energy: -317.858 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.128 local terms energy: -150.757876 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 6.818 (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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -404.071581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.071581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.594286 (E_RNA) where: Base-Base interactions energy: -282.883 where: short stacking energy: -128.596 Base-Backbone interact. energy: -0.076 local terms energy: -130.635882 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -358.523400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.523400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.605191 (E_RNA) where: Base-Base interactions energy: -245.605 where: short stacking energy: -97.323 Base-Backbone interact. energy: -1.320 local terms energy: -115.680218 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -24.349 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -524.391607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.391607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641718 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.178 local terms energy: -168.632560 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.373 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -521.901215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.901215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.744003 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.604 local terms energy: -164.021313 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -42.587 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -530.174044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.888312 (E_RNA) where: Base-Base interactions energy: -375.816 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.189 local terms energy: -160.882726 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -474.530697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.530697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.608121 (E_RNA) where: Base-Base interactions energy: -321.190 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.038 local terms energy: -159.380461 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -43.249 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -468.391138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.391138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.166957 (E_RNA) where: Base-Base interactions energy: -332.271 where: short stacking energy: -130.877 Base-Backbone interact. energy: 0.110 local terms energy: -140.006294 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -443.107788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.107788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.816707 (E_RNA) where: Base-Base interactions energy: -307.154 where: short stacking energy: -134.382 Base-Backbone interact. energy: -0.474 local terms energy: -137.189201 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -38.981 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -454.470106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.470106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.966726 (E_RNA) where: Base-Base interactions energy: -311.471 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.766 local terms energy: -143.729957 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -438.476401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.476401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.033733 (E_RNA) where: Base-Base interactions energy: -314.295 where: short stacking energy: -141.470 Base-Backbone interact. energy: 2.847 local terms energy: -134.585228 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -381.190479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.190479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.877694 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -97.500 Base-Backbone interact. energy: -1.048 local terms energy: -125.847695 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 2.687 (S_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: 130 Temperature: 1.350000 Total energy: -375.008299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.008299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.869301 (E_RNA) where: Base-Base interactions energy: -264.898 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.248 local terms energy: -111.723830 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 1.861 (S_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: 131 Temperature: 0.900000 Total energy: -541.985850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.985850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.436845 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.430 local terms energy: -162.287887 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -536.448870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.448870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299623 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.298 local terms energy: -155.105545 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -516.741740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.741740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627544 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.203 local terms energy: -146.634610 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -476.285593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.285593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.475256 (E_RNA) where: Base-Base interactions energy: -329.351 where: short stacking energy: -152.112 Base-Backbone interact. energy: 0.221 local terms energy: -153.344826 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -40.002 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -484.920574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.920574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.248470 (E_RNA) where: Base-Base interactions energy: -340.891 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.170 local terms energy: -148.188127 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.590 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: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -471.192778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.192778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.602665 (E_RNA) where: Base-Base interactions energy: -316.242 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.554 local terms energy: -158.806513 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -412.199898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.199898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.876222 (E_RNA) where: Base-Base interactions energy: -280.805 where: short stacking energy: -129.752 Base-Backbone interact. energy: -1.041 local terms energy: -132.030161 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. 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: -440.225986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.225986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.071443 (E_RNA) where: Base-Base interactions energy: -309.858 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.389 local terms energy: -136.823691 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -35.506 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -347.628785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.628785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.760179 (E_RNA) where: Base-Base interactions energy: -242.573 where: short stacking energy: -101.441 Base-Backbone interact. energy: -0.123 local terms energy: -108.063355 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -386.526838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.526838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.207877 (E_RNA) where: Base-Base interactions energy: -250.792 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.551 local terms energy: -136.864258 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -26.850 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -545.045954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.045954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037507 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.467 local terms energy: -166.430452 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -46.330 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -535.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.720550 (E_RNA) where: Base-Base interactions energy: -377.599 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.608 local terms energy: -161.513365 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -524.399432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580308 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.115 local terms energy: -159.551216 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -482.270252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.270252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.650265 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.056 local terms energy: -152.161324 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -41.767 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: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -481.057177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.057177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.753677 (E_RNA) where: Base-Base interactions energy: -341.729 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.143 local terms energy: -144.882120 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -41.504 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -478.997525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.997525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.507780 (E_RNA) where: Base-Base interactions energy: -350.728 where: short stacking energy: -149.223 Base-Backbone interact. energy: -0.021 local terms energy: -135.759367 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -43.962 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: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -438.259045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.259045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.903646 (E_RNA) where: Base-Base interactions energy: -318.513 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.056 local terms energy: -128.334427 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 8.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -411.196785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.196785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.720311 (E_RNA) where: Base-Base interactions energy: -281.793 where: short stacking energy: -109.094 Base-Backbone interact. energy: 0.912 local terms energy: -132.839534 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -365.765267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.765267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.780226 (E_RNA) where: Base-Base interactions energy: -256.950 where: short stacking energy: -112.457 Base-Backbone interact. energy: -1.326 local terms energy: -109.504045 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -360.307708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.307708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.339183 (E_RNA) where: Base-Base interactions energy: -235.622 where: short stacking energy: -106.685 Base-Backbone interact. energy: -0.657 local terms energy: -130.059684 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -27.324 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: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -542.486536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.486536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.068745 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.526 local terms energy: -165.744078 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -528.597151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.597151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.888065 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.066 local terms energy: -160.357260 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -522.296375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.296375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.986194 (E_RNA) where: Base-Base interactions energy: -366.646 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.386 local terms energy: -161.954200 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -496.147804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.147804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.536319 (E_RNA) where: Base-Base interactions energy: -340.133 where: short stacking energy: -162.711 Base-Backbone interact. energy: -1.354 local terms energy: -160.049105 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -504.712310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.712310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.775732 (E_RNA) where: Base-Base interactions energy: -355.499 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.303 local terms energy: -155.973412 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -458.058278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.058278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.172353 (E_RNA) where: Base-Base interactions energy: -335.695 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.015 local terms energy: -129.462044 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -44.529 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -453.074763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.074763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.475597 (E_RNA) where: Base-Base interactions energy: -309.839 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.648 local terms energy: -146.988890 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -35.957 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -425.723998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.723998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.053011 (E_RNA) where: Base-Base interactions energy: -304.313 where: short stacking energy: -124.228 Base-Backbone interact. energy: -0.140 local terms energy: -125.600111 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -31.510 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -362.361589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.361589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.707991 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -101.102 Base-Backbone interact. energy: -2.005 local terms energy: -103.572709 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -335.211512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.543804 (E_RNA) where: Base-Base interactions energy: -231.734 where: short stacking energy: -93.635 Base-Backbone interact. energy: 0.439 local terms energy: -111.248347 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -534.289084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.289084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.099490 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.746 local terms energy: -165.117119 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 5.810 (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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -536.410715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.410715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.865500 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -160.052 Base-Backbone interact. energy: 0.685 local terms energy: -164.151064 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -533.571369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.571369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.122158 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.351 local terms energy: -161.184102 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.786 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -479.043757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.043757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.800969 (E_RNA) where: Base-Base interactions energy: -325.256 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.089 local terms energy: -160.456056 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -44.394 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -467.613310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.613310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.021572 (E_RNA) where: Base-Base interactions energy: -330.272 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.394 local terms energy: -144.355645 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -456.902699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.902699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.543778 (E_RNA) where: Base-Base interactions energy: -327.506 where: short stacking energy: -137.942 Base-Backbone interact. energy: -0.603 local terms energy: -134.434404 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -34.730 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -448.216078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.216078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.192499 (E_RNA) where: Base-Base interactions energy: -323.267 where: short stacking energy: -132.315 Base-Backbone interact. energy: -0.717 local terms energy: -129.208254 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -437.644108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.644108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.994878 (E_RNA) where: Base-Base interactions energy: -309.161 where: short stacking energy: -130.973 Base-Backbone interact. energy: -0.013 local terms energy: -133.820473 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -37.947 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -360.569027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.569027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.745691 (E_RNA) where: Base-Base interactions energy: -254.197 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.319 local terms energy: -107.229490 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -27.368 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: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -302.402279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.402279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.630528 (E_RNA) where: Base-Base interactions energy: -209.774 where: short stacking energy: -85.385 Base-Backbone interact. energy: -0.751 local terms energy: -100.105336 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -16.515 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: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -540.841800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.841800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.731716 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.165 local terms energy: -162.429921 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -44.306 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: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -537.328837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.328837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212379 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.171 local terms energy: -161.516114 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -45.879 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -518.885555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.885555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.381318 (E_RNA) where: Base-Base interactions energy: -371.791 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.234 local terms energy: -152.356318 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -43.072 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -484.760827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.760827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.407754 (E_RNA) where: Base-Base interactions energy: -339.474 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.090 local terms energy: -150.844521 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -42.558 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: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -470.824962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.824962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.821234 (E_RNA) where: Base-Base interactions energy: -336.161 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.013 local terms energy: -138.646596 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -42.968 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -452.226678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.226678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.184117 (E_RNA) where: Base-Base interactions energy: -326.317 where: short stacking energy: -127.763 Base-Backbone interact. energy: -0.996 local terms energy: -127.871758 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 2.957 (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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -457.895771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.895771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.861878 (E_RNA) where: Base-Base interactions energy: -321.459 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.070 local terms energy: -142.332286 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -42.337 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -438.289550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.289550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.892545 (E_RNA) where: Base-Base interactions energy: -313.673 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.459 local terms energy: -128.760587 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -377.596547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.596547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.678419 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -111.494 Base-Backbone interact. energy: -0.241 local terms energy: -123.200040 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -315.194896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.194896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.307722 (E_RNA) where: Base-Base interactions energy: -229.252 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.488 local terms energy: -89.568277 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -542.695392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.295690 (E_RNA) where: Base-Base interactions energy: -385.428 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.240 local terms energy: -163.627892 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -534.402821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.402821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841115 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.358 local terms energy: -152.620260 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -50.145 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -534.062547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.062547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.016395 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.539 local terms energy: -143.773098 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -42.700 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: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -499.581925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.581925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.259298 (E_RNA) where: Base-Base interactions energy: -344.813 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.621 local terms energy: -159.825447 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -42.402 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -497.821693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.821693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.090434 (E_RNA) where: Base-Base interactions energy: -356.909 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.361 local terms energy: -145.819977 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -43.329 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -462.364252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.364252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.917232 (E_RNA) where: Base-Base interactions energy: -331.351 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.247 local terms energy: -138.318903 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -457.659086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.659086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.839721 (E_RNA) where: Base-Base interactions energy: -329.832 where: short stacking energy: -134.248 Base-Backbone interact. energy: -1.033 local terms energy: -132.974917 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -445.569102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.569102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.018597 (E_RNA) where: Base-Base interactions energy: -315.487 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.204 local terms energy: -134.327715 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -42.261 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -367.714106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.714106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.560869 (E_RNA) where: Base-Base interactions energy: -245.361 where: short stacking energy: -101.537 Base-Backbone interact. energy: -0.394 local terms energy: -127.806696 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -21.429 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -317.895657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.895657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.136386 (E_RNA) where: Base-Base interactions energy: -215.154 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.185 local terms energy: -107.796860 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -11.347 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -547.760666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.760666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.414562 (E_RNA) where: Base-Base interactions energy: -389.229 where: short stacking energy: -172.367 Base-Backbone interact. energy: 0.101 local terms energy: -164.287223 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -542.036205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.036205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065575 (E_RNA) where: Base-Base interactions energy: -394.953 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.953 local terms energy: -150.159100 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -528.738877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.738877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.431645 (E_RNA) where: Base-Base interactions energy: -375.800 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.087 local terms energy: -158.544874 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -483.771346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.771346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.557391 (E_RNA) where: Base-Base interactions energy: -347.570 where: short stacking energy: -146.072 Base-Backbone interact. energy: 0.152 local terms energy: -146.139678 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 9.786 (S_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: 137 Temperature: 1.100000 Total energy: -482.425489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.425489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.707780 (E_RNA) where: Base-Base interactions energy: -328.055 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.473 local terms energy: -160.179735 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -43.501 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -463.604594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.604594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.554809 (E_RNA) where: Base-Base interactions energy: -321.066 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.708 local terms energy: -148.780827 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -43.738 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: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -463.214543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.214543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.563044 (E_RNA) where: Base-Base interactions energy: -331.393 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.087 local terms energy: -137.083188 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -42.336 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: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -430.973737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.973737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.452560 (E_RNA) where: Base-Base interactions energy: -304.675 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.353 local terms energy: -129.424393 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 3.479 (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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -374.627894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.627894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.371091 (E_RNA) where: Base-Base interactions energy: -252.069 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.023 local terms energy: -129.278726 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -317.906430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.906430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.685708 (E_RNA) where: Base-Base interactions energy: -216.797 where: short stacking energy: -90.044 Base-Backbone interact. energy: -0.680 local terms energy: -101.208609 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -558.721537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.721537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792690 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -144.002 Base-Backbone interact. energy: 1.971 local terms energy: -156.155777 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -41.377 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -527.115309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.115309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.019096 (E_RNA) where: Base-Base interactions energy: -383.648 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.570 local terms energy: -150.800877 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -502.638921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.638921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.172178 (E_RNA) where: Base-Base interactions energy: -361.404 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.226 local terms energy: -148.541820 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -499.454274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833422 (E_RNA) where: Base-Base interactions energy: -350.512 where: short stacking energy: -146.820 Base-Backbone interact. energy: -0.647 local terms energy: -155.674074 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -489.766840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.766840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.193790 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.061 local terms energy: -157.873225 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -44.848 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -477.927635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.927635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.826733 (E_RNA) where: Base-Base interactions energy: -344.895 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.646 local terms energy: -141.285425 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -445.296617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.296617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.642030 (E_RNA) where: Base-Base interactions energy: -318.042 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.430 local terms energy: -133.170217 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -440.320559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.320559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.690945 (E_RNA) where: Base-Base interactions energy: -312.623 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.180 local terms energy: -135.887898 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -366.210044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.210044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.195106 (E_RNA) where: Base-Base interactions energy: -261.825 where: short stacking energy: -106.423 Base-Backbone interact. energy: -0.265 local terms energy: -105.104493 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -323.224381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.224381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.503475 (E_RNA) where: Base-Base interactions energy: -221.014 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.071 local terms energy: -105.417986 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -547.122610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.122610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357150 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -144.627 Base-Backbone interact. energy: -0.549 local terms energy: -151.983074 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -37.099 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -528.169705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.169705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.182540 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.601 local terms energy: -156.198323 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -528.769090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.769090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.898918 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.806 local terms energy: -148.519253 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -42.228 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -472.536896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.536896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.926464 (E_RNA) where: Base-Base interactions energy: -337.982 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.027 local terms energy: -138.917248 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -44.634 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -505.521114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.521114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.225173 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.098 local terms energy: -155.064822 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -476.889511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.889511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.969508 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -155.939 Base-Backbone interact. energy: -0.727 local terms energy: -149.901248 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -48.154 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -443.168938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.168938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.319408 (E_RNA) where: Base-Base interactions energy: -317.191 where: short stacking energy: -113.755 Base-Backbone interact. energy: -1.813 local terms energy: -128.315609 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -439.673241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.673241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.701456 (E_RNA) where: Base-Base interactions energy: -304.773 where: short stacking energy: -128.404 Base-Backbone interact. energy: 1.968 local terms energy: -141.896501 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -407.837657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.837657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.437680 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -111.761 Base-Backbone interact. energy: -1.789 local terms energy: -131.884812 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -27.843 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -315.101615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.101615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.829827 (E_RNA) where: Base-Base interactions energy: -207.884 where: short stacking energy: -80.173 Base-Backbone interact. energy: -1.102 local terms energy: -110.843464 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -544.156625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.156625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.814979 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -149.077 Base-Backbone interact. energy: 0.377 local terms energy: -149.615288 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -44.151 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: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -529.634720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.634720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.484601 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.029 local terms energy: -162.221345 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -42.902 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -513.106411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.106411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.249005 (E_RNA) where: Base-Base interactions energy: -365.071 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.268 local terms energy: -152.910051 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -44.411 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -472.484489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.484489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.252129 (E_RNA) where: Base-Base interactions energy: -333.184 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.208 local terms energy: -145.860973 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -494.324516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.324516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.529387 (E_RNA) where: Base-Base interactions energy: -357.818 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.277 local terms energy: -144.434813 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 8.205 (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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -449.727758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.727758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.969383 (E_RNA) where: Base-Base interactions energy: -328.778 where: short stacking energy: -130.785 Base-Backbone interact. energy: -1.213 local terms energy: -123.978923 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -445.137410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.137410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.766488 (E_RNA) where: Base-Base interactions energy: -316.942 where: short stacking energy: -130.041 Base-Backbone interact. energy: -0.226 local terms energy: -134.598389 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -435.166082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.166082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.898221 (E_RNA) where: Base-Base interactions energy: -306.531 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.889 local terms energy: -131.477444 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -408.413123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.413123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.708861 (E_RNA) where: Base-Base interactions energy: -292.508 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.633 local terms energy: -118.567556 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 3.296 (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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -324.590734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.590734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475534 (E_RNA) where: Base-Base interactions energy: -226.358 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.185 local terms energy: -107.931858 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -547.198647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.198647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527282 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.789 local terms energy: -159.399163 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -43.429 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -526.591538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.591538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.943886 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.341 local terms energy: -150.332946 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -521.978574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.978574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.547981 (E_RNA) where: Base-Base interactions energy: -374.691 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.368 local terms energy: -152.488978 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -520.039109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.039109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.029927 (E_RNA) where: Base-Base interactions energy: -372.219 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.118 local terms energy: -154.692249 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -45.082 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: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -458.512349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.512349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.496993 (E_RNA) where: Base-Base interactions energy: -333.737 where: short stacking energy: -132.990 Base-Backbone interact. energy: -0.074 local terms energy: -129.686293 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -471.060453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.060453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599418 (E_RNA) where: Base-Base interactions energy: -325.000 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.705 local terms energy: -150.894524 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -43.430 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -411.016168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.016168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.099307 (E_RNA) where: Base-Base interactions energy: -301.034 where: short stacking energy: -119.710 Base-Backbone interact. energy: 0.171 local terms energy: -115.235879 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -446.306469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.306469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.859292 (E_RNA) where: Base-Base interactions energy: -313.660 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.150 local terms energy: -136.049292 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -418.071962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.071962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.886727 (E_RNA) where: Base-Base interactions energy: -290.516 where: short stacking energy: -129.227 Base-Backbone interact. energy: -0.249 local terms energy: -135.122123 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 7.815 (S_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: 141 Temperature: 1.350000 Total energy: -340.109562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.109562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.573370 (E_RNA) where: Base-Base interactions energy: -226.622 where: short stacking energy: -88.092 Base-Backbone interact. energy: -0.227 local terms energy: -115.724582 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -539.777403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260415 (E_RNA) where: Base-Base interactions energy: -377.082 where: short stacking energy: -158.616 Base-Backbone interact. energy: -1.289 local terms energy: -165.889342 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -45.984 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -518.356647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.356647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.512230 (E_RNA) where: Base-Base interactions energy: -369.920 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.181 local terms energy: -153.412035 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -45.752 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: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -520.766352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.766352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.278501 (E_RNA) where: Base-Base interactions energy: -373.014 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.300 local terms energy: -154.964196 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -498.911058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.911058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.386383 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -156.827 Base-Backbone interact. energy: -1.029 local terms energy: -153.178478 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 5.475 (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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -473.647957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.647957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.954490 (E_RNA) where: Base-Base interactions energy: -335.736 where: short stacking energy: -144.547 Base-Backbone interact. energy: -0.004 local terms energy: -143.214027 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 5.307 (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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -457.217360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.217360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.296155 (E_RNA) where: Base-Base interactions energy: -312.783 where: short stacking energy: -137.150 Base-Backbone interact. energy: -0.190 local terms energy: -151.323582 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -449.344974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.344974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.990396 (E_RNA) where: Base-Base interactions energy: -328.911 where: short stacking energy: -141.105 Base-Backbone interact. energy: 0.078 local terms energy: -128.156940 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. 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: -378.884112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.884112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.477875 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -103.911 Base-Backbone interact. energy: -1.004 local terms energy: -105.756652 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -416.085250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.085250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.244826 (E_RNA) where: Base-Base interactions energy: -279.909 where: short stacking energy: -128.145 Base-Backbone interact. energy: 0.032 local terms energy: -138.367771 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -370.804186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.804186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.793816 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.685 local terms energy: -121.509080 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -26.222 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -539.681100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.681100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.921676 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.053 local terms energy: -166.380025 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -44.779 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -536.610771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.610771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.599591 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.356 local terms energy: -158.788010 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -44.891 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: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -522.519212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.519212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141755 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.065 local terms energy: -158.287738 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -491.493462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689976 (E_RNA) where: Base-Base interactions energy: -353.115 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.074 local terms energy: -144.500319 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -482.993855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.993855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.637559 (E_RNA) where: Base-Base interactions energy: -343.031 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.413 local terms energy: -144.194190 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -472.417804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.417804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.909638 (E_RNA) where: Base-Base interactions energy: -341.014 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.011 local terms energy: -138.884489 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 7.492 (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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -440.874042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.874042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.132278 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -125.804 Base-Backbone interact. energy: 2.575 local terms energy: -150.504054 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -393.149644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.149644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.420114 (E_RNA) where: Base-Base interactions energy: -267.617 where: short stacking energy: -113.863 Base-Backbone interact. energy: -0.683 local terms energy: -130.119791 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -381.384769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.384769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.605373 (E_RNA) where: Base-Base interactions energy: -255.738 where: short stacking energy: -97.552 Base-Backbone interact. energy: 0.029 local terms energy: -129.895934 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -32.340 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -387.395256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.395256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.193483 (E_RNA) where: Base-Base interactions energy: -272.514 where: short stacking energy: -113.674 Base-Backbone interact. energy: -0.779 local terms energy: -115.901013 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -532.300552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.300552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.027849 (E_RNA) where: Base-Base interactions energy: -385.553 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.206 local terms energy: -152.268517 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -539.428173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.428173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.771259 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.233 local terms energy: -167.848952 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.046 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: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -510.958458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.958458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.137485 (E_RNA) where: Base-Base interactions energy: -349.844 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.885 local terms energy: -166.408277 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.268 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -498.722191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.722191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.097006 (E_RNA) where: Base-Base interactions energy: -352.994 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.653 local terms energy: -150.449358 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -42.757 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -497.254001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.254001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.686130 (E_RNA) where: Base-Base interactions energy: -345.481 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.413 local terms energy: -158.792325 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -45.994 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -484.041488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.041488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.922601 (E_RNA) where: Base-Base interactions energy: -341.933 where: short stacking energy: -152.888 Base-Backbone interact. energy: -1.192 local terms energy: -144.798240 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -44.119 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: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -439.593457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.593457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.964391 (E_RNA) where: Base-Base interactions energy: -310.844 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.750 local terms energy: -134.369724 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -40.600 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -414.191429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.191429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.452126 (E_RNA) where: Base-Base interactions energy: -277.539 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.024 local terms energy: -137.888916 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -411.619928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.619928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.592425 (E_RNA) where: Base-Base interactions energy: -288.437 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.340 local terms energy: -124.815366 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -348.381420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.381420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.617096 (E_RNA) where: Base-Base interactions energy: -247.263 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.630 local terms energy: -106.724990 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -15.979 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -542.694096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.694096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592079 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.514 local terms energy: -159.106075 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.202 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -531.708661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.708661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929083 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -143.757 Base-Backbone interact. energy: 0.174 local terms energy: -158.306831 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -42.940 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -502.896824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.896824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027558 (E_RNA) where: Base-Base interactions energy: -356.291 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.566 local terms energy: -153.169947 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -504.333982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.333982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150570 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.011 local terms energy: -152.456814 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. 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: -476.526954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.526954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.479139 (E_RNA) where: Base-Base interactions energy: -346.305 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.683 local terms energy: -135.490782 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.224 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: 145 Temperature: 1.150000 Total energy: -437.320554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.320554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.943168 (E_RNA) where: Base-Base interactions energy: -303.310 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.400 local terms energy: -141.232563 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -468.806848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.806848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.855718 (E_RNA) where: Base-Base interactions energy: -329.328 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.503 local terms energy: -147.024254 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -432.036173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.036173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.468200 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -124.597 Base-Backbone interact. energy: -1.737 local terms energy: -138.385214 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -406.710502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.710502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.348564 (E_RNA) where: Base-Base interactions energy: -281.302 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.059 local terms energy: -129.987110 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 4.638 (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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -372.114204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.114204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.663206 (E_RNA) where: Base-Base interactions energy: -254.884 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.033 local terms energy: -125.745940 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -542.253783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.253783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146365 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.485 local terms energy: -155.370945 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -531.409540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.409540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.237517 (E_RNA) where: Base-Base interactions energy: -378.616 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.181 local terms energy: -158.440597 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -46.022 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -518.026058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373067 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.118 local terms energy: -150.853196 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -490.931314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.269529 (E_RNA) where: Base-Base interactions energy: -347.713 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.066 local terms energy: -148.490901 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -44.496 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: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -487.312015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.312015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.122370 (E_RNA) where: Base-Base interactions energy: -333.619 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.470 local terms energy: -159.033857 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 5.810 (S_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: 146 Temperature: 1.150000 Total energy: -454.982986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.982986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.703708 (E_RNA) where: Base-Base interactions energy: -321.543 where: short stacking energy: -133.490 Base-Backbone interact. energy: -0.592 local terms energy: -139.568782 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -40.269 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -448.987890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.987890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.762592 (E_RNA) where: Base-Base interactions energy: -326.301 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.202 local terms energy: -129.259121 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 6.775 (S_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: 146 Temperature: 1.250000 Total energy: -448.046976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.046976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.886208 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -128.187 Base-Backbone interact. energy: -0.906 local terms energy: -144.116635 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.294 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -425.437162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.437162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.244541 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.172 local terms energy: -121.098114 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -352.655777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.655777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.737600 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -102.286 Base-Backbone interact. energy: -0.039 local terms energy: -102.341060 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -20.970 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: 147 Temperature: 0.900000 Total energy: -536.897816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.897816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220527 (E_RNA) where: Base-Base interactions energy: -376.953 where: short stacking energy: -163.608 Base-Backbone interact. energy: -1.096 local terms energy: -165.171390 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.189 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -519.942657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.942657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926834 (E_RNA) where: Base-Base interactions energy: -384.193 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.587 local terms energy: -142.146176 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -46.624 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -517.352885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.352885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.054483 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.222 local terms energy: -147.392991 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -512.617927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.617927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.498851 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -157.081 Base-Backbone interact. energy: 0.230 local terms energy: -154.953693 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -46.956 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -482.871352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.871352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.341886 (E_RNA) where: Base-Base interactions energy: -340.441 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.462 local terms energy: -145.438841 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 3.471 (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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -461.404441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.404441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.532201 (E_RNA) where: Base-Base interactions energy: -322.567 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.355 local terms energy: -143.610647 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -439.841972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.841972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.665230 (E_RNA) where: Base-Base interactions energy: -317.209 where: short stacking energy: -127.767 Base-Backbone interact. energy: -1.016 local terms energy: -125.440254 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -31.549 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -389.964247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.964247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.684574 (E_RNA) where: Base-Base interactions energy: -269.365 where: short stacking energy: -111.896 Base-Backbone interact. energy: -1.427 local terms energy: -120.892620 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -430.801908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.801908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.377289 (E_RNA) where: Base-Base interactions energy: -305.738 where: short stacking energy: -137.638 Base-Backbone interact. energy: 0.074 local terms energy: -128.713420 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -349.278987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.278987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.175179 (E_RNA) where: Base-Base interactions energy: -239.706 where: short stacking energy: -102.318 Base-Backbone interact. energy: -1.099 local terms energy: -114.369408 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -23.879 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: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -539.329964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.329964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404560 (E_RNA) where: Base-Base interactions energy: -375.675 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.002 local terms energy: -170.727121 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -47.065 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -528.688011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.688011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185575 (E_RNA) where: Base-Base interactions energy: -362.255 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.721 local terms energy: -170.209540 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -521.121528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.121528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.232461 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.667 local terms energy: -158.935648 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -50.138 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: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -498.382556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.382556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.157807 (E_RNA) where: Base-Base interactions energy: -350.250 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.071 local terms energy: -153.837058 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.229 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: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -467.941627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.941627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.741053 (E_RNA) where: Base-Base interactions energy: -325.970 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.329 local terms energy: -147.442736 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -42.691 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: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -476.750287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.750287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.518137 (E_RNA) where: Base-Base interactions energy: -341.153 where: short stacking energy: -141.476 Base-Backbone interact. energy: 0.308 local terms energy: -140.673164 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -43.732 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -416.856386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.856386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.920670 (E_RNA) where: Base-Base interactions energy: -280.210 where: short stacking energy: -128.368 Base-Backbone interact. energy: -0.757 local terms energy: -137.954206 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -446.505217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.505217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.751106 (E_RNA) where: Base-Base interactions energy: -319.945 where: short stacking energy: -130.880 Base-Backbone interact. energy: -0.484 local terms energy: -129.321777 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 3.246 (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: 148 Temperature: 1.300000 Total energy: -434.670051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.670051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.584610 (E_RNA) where: Base-Base interactions energy: -293.562 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.918 local terms energy: -146.104526 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.882 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -360.811541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.811541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.253333 (E_RNA) where: Base-Base interactions energy: -242.357 where: short stacking energy: -117.391 Base-Backbone interact. energy: 0.600 local terms energy: -122.495493 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -544.622015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.622015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912519 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.287 local terms energy: -171.027666 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -531.670955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.387374 (E_RNA) where: Base-Base interactions energy: -367.072 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.404 local terms energy: -169.910900 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -45.751 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -505.538044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.538044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.176514 (E_RNA) where: Base-Base interactions energy: -350.578 where: short stacking energy: -150.238 Base-Backbone interact. energy: -0.358 local terms energy: -162.240125 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -41.833 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -494.342847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.342847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.197171 (E_RNA) where: Base-Base interactions energy: -349.571 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.641 local terms energy: -150.985878 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -44.933 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -491.221305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.221305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.119314 (E_RNA) where: Base-Base interactions energy: -345.441 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.800 local terms energy: -151.878429 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -49.470 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: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -463.110647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.110647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.386485 (E_RNA) where: Base-Base interactions energy: -331.507 where: short stacking energy: -137.084 Base-Backbone interact. energy: -0.017 local terms energy: -135.862252 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -434.012534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.012534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.987705 (E_RNA) where: Base-Base interactions energy: -288.055 where: short stacking energy: -133.812 Base-Backbone interact. energy: -1.190 local terms energy: -146.742535 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -37.941 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: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -447.238339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.238339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.375661 (E_RNA) where: Base-Base interactions energy: -317.769 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.065 local terms energy: -132.541112 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -433.183806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.183806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.427615 (E_RNA) where: Base-Base interactions energy: -307.544 where: short stacking energy: -129.055 Base-Backbone interact. energy: -1.018 local terms energy: -129.865175 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -34.179 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: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -324.787072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.787072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.257931 (E_RNA) where: Base-Base interactions energy: -226.412 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.393 local terms energy: -103.453455 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -535.194565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.194565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450300 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.012 local terms energy: -161.484277 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 4.256 (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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -524.961551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.961551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.946352 (E_RNA) where: Base-Base interactions energy: -373.925 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.116 local terms energy: -157.905359 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -45.732 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: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -513.495822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.495822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.730536 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -149.049 Base-Backbone interact. energy: -1.637 local terms energy: -160.529022 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.369 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: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -506.893569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.893569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.343859 (E_RNA) where: Base-Base interactions energy: -365.187 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.667 local terms energy: -147.489642 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -39.131 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -492.103596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.103596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.658208 (E_RNA) where: Base-Base interactions energy: -335.651 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.199 local terms energy: -162.809178 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -43.889 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -488.181587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.181587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.833928 (E_RNA) where: Base-Base interactions energy: -345.259 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.742 local terms energy: -148.832247 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.258 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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -436.898875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.898875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.909362 (E_RNA) where: Base-Base interactions energy: -311.193 where: short stacking energy: -130.628 Base-Backbone interact. energy: -0.625 local terms energy: -128.090854 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -33.421 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: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -442.602435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.602435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.250879 (E_RNA) where: Base-Base interactions energy: -317.018 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.106 local terms energy: -133.126834 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -423.895255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.895255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.791574 (E_RNA) where: Base-Base interactions energy: -299.246 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.073 local terms energy: -131.472886 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. 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: -326.700722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.700722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.154210 (E_RNA) where: Base-Base interactions energy: -217.933 where: short stacking energy: -99.006 Base-Backbone interact. energy: -0.827 local terms energy: -110.394513 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -538.172326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.172326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.870302 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.849 local terms energy: -157.783306 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -46.549 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -523.973697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.973697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474609 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.950 local terms energy: -160.265977 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -51.103 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -513.254241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.254241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.037264 (E_RNA) where: Base-Base interactions energy: -356.120 where: short stacking energy: -157.646 Base-Backbone interact. energy: 0.490 local terms energy: -164.407438 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.272 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: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -507.351032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.351032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.202308 (E_RNA) where: Base-Base interactions energy: -350.538 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.843 local terms energy: -160.820574 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -477.619340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.619340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.447279 (E_RNA) where: Base-Base interactions energy: -325.180 where: short stacking energy: -147.063 Base-Backbone interact. energy: -1.336 local terms energy: -155.931632 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -42.960 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -493.223735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.223735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.742048 (E_RNA) where: Base-Base interactions energy: -347.264 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.200 local terms energy: -152.278084 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -48.994 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -418.129661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.129661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.256046 (E_RNA) where: Base-Base interactions energy: -284.403 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.696 local terms energy: -136.157176 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -32.639 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -432.222842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.222842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.389414 (E_RNA) where: Base-Base interactions energy: -301.980 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.453 local terms energy: -136.956474 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -439.576015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.576015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.401906 (E_RNA) where: Base-Base interactions energy: -311.703 where: short stacking energy: -138.015 Base-Backbone interact. energy: 1.968 local terms energy: -137.666968 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 7.826 (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: 151 Temperature: 1.350000 Total energy: -363.817456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.817456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.678622 (E_RNA) where: Base-Base interactions energy: -278.588 where: short stacking energy: -110.584 Base-Backbone interact. energy: 1.117 local terms energy: -92.207772 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -23.687 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -536.832808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.832808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.292457 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.057 local terms energy: -151.241468 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -529.303858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.303858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.803335 (E_RNA) where: Base-Base interactions energy: -371.837 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.071 local terms energy: -162.894744 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -47.829 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: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -515.700522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.700522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092753 (E_RNA) where: Base-Base interactions energy: -356.953 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.420 local terms energy: -165.719383 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 7.392 (S_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: 152 Temperature: 1.050000 Total energy: -509.352745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.352745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.473416 (E_RNA) where: Base-Base interactions energy: -358.761 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.770 local terms energy: -153.942922 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -485.046991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.046991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.163149 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.123 local terms energy: -140.158103 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -454.386681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.386681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.556823 (E_RNA) where: Base-Base interactions energy: -315.507 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.109 local terms energy: -147.940423 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -433.901860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.901860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.599799 (E_RNA) where: Base-Base interactions energy: -307.214 where: short stacking energy: -121.458 Base-Backbone interact. energy: 0.508 local terms energy: -134.894044 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -33.317 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -401.488066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.488066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.306118 (E_RNA) where: Base-Base interactions energy: -282.703 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.365 local terms energy: -121.238731 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -361.941736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.941736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.383072 (E_RNA) where: Base-Base interactions energy: -245.901 where: short stacking energy: -112.018 Base-Backbone interact. energy: 3.563 local terms energy: -123.045442 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -28.507 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -402.219456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.219456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.566196 (E_RNA) where: Base-Base interactions energy: -282.640 where: short stacking energy: -119.739 Base-Backbone interact. energy: 1.559 local terms energy: -125.485095 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -543.198155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.198155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.767421 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.551 local terms energy: -160.362107 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -538.088353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.088353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259235 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.012 local terms energy: -172.823220 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 7.171 (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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -526.353354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.353354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.948276 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.616 local terms energy: -153.963823 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -43.586 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: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -511.871429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.071891 (E_RNA) where: Base-Base interactions energy: -363.904 where: short stacking energy: -141.517 Base-Backbone interact. energy: -1.702 local terms energy: -152.466459 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -42.345 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -506.751161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.751161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.560732 (E_RNA) where: Base-Base interactions energy: -350.449 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.763 local terms energy: -160.349183 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -43.765 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -472.793073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.793073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.841810 (E_RNA) where: Base-Base interactions energy: -334.769 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.592 local terms energy: -143.481212 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -44.873 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: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -448.198304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.198304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.474777 (E_RNA) where: Base-Base interactions energy: -312.253 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.644 local terms energy: -139.577599 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -369.346782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.346782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.088088 (E_RNA) where: Base-Base interactions energy: -278.034 where: short stacking energy: -113.573 Base-Backbone interact. energy: -0.348 local terms energy: -94.705759 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 3.741 (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: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -374.052836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.052836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.999940 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -104.888 Base-Backbone interact. energy: 0.333 local terms energy: -119.435585 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -20.772 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -390.155777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.155777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.998530 (E_RNA) where: Base-Base interactions energy: -275.383 where: short stacking energy: -104.888 Base-Backbone interact. energy: -0.735 local terms energy: -117.879840 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -20.418 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -543.244041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.435500 (E_RNA) where: Base-Base interactions energy: -390.550 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.253 local terms energy: -158.631867 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -520.667616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.667616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.471662 (E_RNA) where: Base-Base interactions energy: -367.226 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.134 local terms energy: -159.111598 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. 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: -521.190312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.190312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.852199 (E_RNA) where: Base-Base interactions energy: -360.664 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.182 local terms energy: -165.006513 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 4.662 (S_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: 154 Temperature: 1.050000 Total energy: -506.239497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.239497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.043573 (E_RNA) where: Base-Base interactions energy: -353.219 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.322 local terms energy: -158.502681 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. 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: -513.104342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.104342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.835014 (E_RNA) where: Base-Base interactions energy: -366.523 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.058 local terms energy: -153.254048 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -478.074784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.074784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.139176 (E_RNA) where: Base-Base interactions energy: -349.837 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.044 local terms energy: -131.258219 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -42.157 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: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -454.156551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.156551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.526335 (E_RNA) where: Base-Base interactions energy: -322.864 where: short stacking energy: -142.996 Base-Backbone interact. energy: -0.057 local terms energy: -137.604874 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -42.059 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -363.592849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.592849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.474686 (E_RNA) where: Base-Base interactions energy: -253.055 where: short stacking energy: -102.090 Base-Backbone interact. energy: -0.612 local terms energy: -113.807496 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -14.985 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -401.973870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.973870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.939660 (E_RNA) where: Base-Base interactions energy: -287.648 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.593 local terms energy: -121.698648 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -32.263 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -344.337557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.337557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.675470 (E_RNA) where: Base-Base interactions energy: -242.929 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.417 local terms energy: -107.329460 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -26.406 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -534.923571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.241480 (E_RNA) where: Base-Base interactions energy: -384.116 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.213 local terms energy: -156.912716 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -521.349393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.349393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.732559 (E_RNA) where: Base-Base interactions energy: -377.555 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.366 local terms energy: -149.812174 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -44.413 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -524.002648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.640356 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -152.634 Base-Backbone interact. energy: -1.081 local terms energy: -171.466972 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -501.659932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.659932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.621577 (E_RNA) where: Base-Base interactions energy: -354.298 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.033 local terms energy: -154.290893 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.911 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -491.870228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.870228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446048 (E_RNA) where: Base-Base interactions energy: -354.052 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.505 local terms energy: -143.889868 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -38.818 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -443.037700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.037700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.611413 (E_RNA) where: Base-Base interactions energy: -303.299 where: short stacking energy: -124.813 Base-Backbone interact. energy: -0.199 local terms energy: -145.113921 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -459.174645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.174645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.839011 (E_RNA) where: Base-Base interactions energy: -318.961 where: short stacking energy: -142.163 Base-Backbone interact. energy: 0.327 local terms energy: -146.205031 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -422.037092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.037092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.023083 (E_RNA) where: Base-Base interactions energy: -298.282 where: short stacking energy: -129.238 Base-Backbone interact. energy: -1.438 local terms energy: -123.303616 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -34.738 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -350.310499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.310499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.970002 (E_RNA) where: Base-Base interactions energy: -243.110 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.299 local terms energy: -113.561793 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -18.631 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -341.839859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.839859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.623028 (E_RNA) where: Base-Base interactions energy: -249.519 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.412 local terms energy: -99.692234 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -538.835186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.835186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.641488 (E_RNA) where: Base-Base interactions energy: -370.248 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.605 local terms energy: -173.788047 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -46.560 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -537.300302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.300302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963202 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.168 local terms energy: -160.427822 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -525.965617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.965617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.548499 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.096 local terms energy: -157.446499 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -491.070028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.070028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.230212 (E_RNA) where: Base-Base interactions energy: -346.260 where: short stacking energy: -149.901 Base-Backbone interact. energy: 1.041 local terms energy: -152.011065 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -43.063 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -495.954523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.954523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706561 (E_RNA) where: Base-Base interactions energy: -363.235 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.409 local terms energy: -139.062714 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -40.867 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -446.759617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.759617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.227437 (E_RNA) where: Base-Base interactions energy: -329.339 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.774 local terms energy: -124.114216 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -449.967079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.967079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.840478 (E_RNA) where: Base-Base interactions energy: -311.995 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.918 local terms energy: -142.927949 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -408.512043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.512043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.391321 (E_RNA) where: Base-Base interactions energy: -285.128 where: short stacking energy: -119.973 Base-Backbone interact. energy: -0.382 local terms energy: -124.880984 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -2.751 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -355.193470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.193470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.133623 (E_RNA) where: Base-Base interactions energy: -243.757 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.444 local terms energy: -115.932242 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -346.078139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.078139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.846983 (E_RNA) where: Base-Base interactions energy: -246.191 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.999 local terms energy: -106.657419 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -27.189 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -543.701341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.701341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.059454 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.231 local terms energy: -165.102277 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -47.245 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -536.881141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.881141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.408989 (E_RNA) where: Base-Base interactions energy: -379.799 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.618 local terms energy: -161.992130 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -45.386 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -527.559580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.559580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.075203 (E_RNA) where: Base-Base interactions energy: -366.885 where: short stacking energy: -158.758 Base-Backbone interact. energy: -1.203 local terms energy: -163.987082 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -475.169305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.169305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.720948 (E_RNA) where: Base-Base interactions energy: -339.110 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.306 local terms energy: -143.304371 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.914 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: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -469.609922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.609922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485109 (E_RNA) where: Base-Base interactions energy: -321.218 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.219 local terms energy: -152.048281 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -468.052366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.052366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.724355 (E_RNA) where: Base-Base interactions energy: -332.137 where: short stacking energy: -133.904 Base-Backbone interact. energy: -0.284 local terms energy: -140.303348 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -40.022 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: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -464.714630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.714630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.373888 (E_RNA) where: Base-Base interactions energy: -319.861 where: short stacking energy: -138.656 Base-Backbone interact. energy: -0.176 local terms energy: -151.337103 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -404.859084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.859084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.338884 (E_RNA) where: Base-Base interactions energy: -274.967 where: short stacking energy: -121.521 Base-Backbone interact. energy: 0.179 local terms energy: -131.550992 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -388.463118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.463118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.260455 (E_RNA) where: Base-Base interactions energy: -268.464 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.460 local terms energy: -122.336724 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -27.864 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -367.530375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.530375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.407561 (E_RNA) where: Base-Base interactions energy: -266.901 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.770 local terms energy: -106.736217 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -543.452643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710401 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.160 local terms energy: -161.319863 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.327 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: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -518.354435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.354435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.975613 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.133 local terms energy: -138.532239 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -518.125875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.125875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223390 (E_RNA) where: Base-Base interactions energy: -385.868 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.012 local terms energy: -139.343282 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -473.968750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.690973 (E_RNA) where: Base-Base interactions energy: -326.388 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.242 local terms energy: -155.060910 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 7.722 (S_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: 158 Temperature: 1.100000 Total energy: -469.812665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007307 (E_RNA) where: Base-Base interactions energy: -332.698 where: short stacking energy: -136.476 Base-Backbone interact. energy: 1.236 local terms energy: -144.545248 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -39.504 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -469.414177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.414177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.261532 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.025 local terms energy: -139.076048 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -413.949439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.949439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.322361 (E_RNA) where: Base-Base interactions energy: -290.063 where: short stacking energy: -129.585 Base-Backbone interact. energy: -0.557 local terms energy: -124.702997 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -33.300 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -443.449184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.449184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.860237 (E_RNA) where: Base-Base interactions energy: -321.422 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.418 local terms energy: -129.020188 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -422.943762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.943762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.489774 (E_RNA) where: Base-Base interactions energy: -301.899 where: short stacking energy: -118.352 Base-Backbone interact. energy: -0.597 local terms energy: -129.993087 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -338.027109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.027109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.785057 (E_RNA) where: Base-Base interactions energy: -236.189 where: short stacking energy: -97.472 Base-Backbone interact. energy: 0.133 local terms energy: -105.729427 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -538.685451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.685451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.996733 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -162.376 Base-Backbone interact. energy: -1.334 local terms energy: -154.544790 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -529.440808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.440808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.656569 (E_RNA) where: Base-Base interactions energy: -375.523 where: short stacking energy: -163.349 Base-Backbone interact. energy: 0.033 local terms energy: -161.166551 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -512.053912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.053912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300332 (E_RNA) where: Base-Base interactions energy: -362.249 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.540 local terms energy: -154.510910 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -45.309 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: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -516.196402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.196402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.208241 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.958 local terms energy: -144.289374 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -486.175623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.175623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254047 (E_RNA) where: Base-Base interactions energy: -337.970 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.067 local terms energy: -155.216578 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -444.496845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.496845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.018763 (E_RNA) where: Base-Base interactions energy: -299.909 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.091 local terms energy: -146.018554 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -445.874264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.874264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.101442 (E_RNA) where: Base-Base interactions energy: -314.325 where: short stacking energy: -134.525 Base-Backbone interact. energy: -1.380 local terms energy: -137.396275 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 7.227 (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: 159 Temperature: 1.250000 Total energy: -457.454844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.454844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.382967 (E_RNA) where: Base-Base interactions energy: -325.619 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.553 local terms energy: -138.210425 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -409.720162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.720162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.247298 (E_RNA) where: Base-Base interactions energy: -291.769 where: short stacking energy: -115.740 Base-Backbone interact. energy: -2.169 local terms energy: -125.309619 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 9.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -293.536894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.536894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.909912 (E_RNA) where: Base-Base interactions energy: -199.189 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.676 local terms energy: -96.044634 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -546.542517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175883 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.167 local terms energy: -175.468892 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 5.633 (S_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: 160 Temperature: 0.950000 Total energy: -532.047602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.047602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.863360 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.122 local terms energy: -159.645275 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -524.829379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.829379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835250 (E_RNA) where: Base-Base interactions energy: -368.240 where: short stacking energy: -149.139 Base-Backbone interact. energy: 0.290 local terms energy: -161.886190 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -510.635248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.635248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.023897 (E_RNA) where: Base-Base interactions energy: -354.674 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.084 local terms energy: -160.265768 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -47.151 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -488.627372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.174664 (E_RNA) where: Base-Base interactions energy: -340.190 where: short stacking energy: -144.446 Base-Backbone interact. energy: -1.377 local terms energy: -154.607417 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -44.473 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -452.540444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.540444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.549255 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -119.699 Base-Backbone interact. energy: -0.156 local terms energy: -150.431357 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -454.564181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.564181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.423515 (E_RNA) where: Base-Base interactions energy: -310.238 where: short stacking energy: -128.283 Base-Backbone interact. energy: -0.620 local terms energy: -150.565346 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -456.492081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.492081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.265429 (E_RNA) where: Base-Base interactions energy: -338.176 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.197 local terms energy: -124.891866 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -36.948 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -322.580879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.580879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.491544 (E_RNA) where: Base-Base interactions energy: -225.947 where: short stacking energy: -87.618 Base-Backbone interact. energy: -0.071 local terms energy: -102.473684 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -15.807 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -380.418251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.418251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.767332 (E_RNA) where: Base-Base interactions energy: -263.163 where: short stacking energy: -103.255 Base-Backbone interact. energy: -0.984 local terms energy: -119.619696 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -27.704 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: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -537.807833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.807833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077527 (E_RNA) where: Base-Base interactions energy: -377.541 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.323 local terms energy: -165.212954 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -532.962567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.962567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871660 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.014 local terms energy: -158.927533 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -524.845246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.845246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459429 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.247 local terms energy: -164.900208 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -43.312 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -494.011626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.011626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.142408 (E_RNA) where: Base-Base interactions energy: -339.372 where: short stacking energy: -152.323 Base-Backbone interact. energy: -1.464 local terms energy: -157.306967 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -472.780498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.780498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.670068 (E_RNA) where: Base-Base interactions energy: -344.757 where: short stacking energy: -137.766 Base-Backbone interact. energy: 0.206 local terms energy: -134.119084 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -42.648 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -419.342388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.342388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.181255 (E_RNA) where: Base-Base interactions energy: -283.386 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.257 local terms energy: -137.538324 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 1.839 (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: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -439.625488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.625488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.539952 (E_RNA) where: Base-Base interactions energy: -311.150 where: short stacking energy: -123.290 Base-Backbone interact. energy: -1.287 local terms energy: -138.102868 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 10.914 (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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -440.398707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.398707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.636417 (E_RNA) where: Base-Base interactions energy: -307.627 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.613 local terms energy: -137.397143 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -33.462 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -366.482197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.482197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.401584 (E_RNA) where: Base-Base interactions energy: -259.908 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.387 local terms energy: -107.106739 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -376.503376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.503376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.084643 (E_RNA) where: Base-Base interactions energy: -260.360 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.753 local terms energy: -119.971336 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -25.252 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: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -536.986013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712588 (E_RNA) where: Base-Base interactions energy: -375.426 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.736 local terms energy: -167.550833 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.304 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: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -535.209064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.209064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732688 (E_RNA) where: Base-Base interactions energy: -364.744 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.209 local terms energy: -175.779162 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -509.538046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.381736 (E_RNA) where: Base-Base interactions energy: -357.778 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.133 local terms energy: -157.470783 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -43.770 Dist. restrs. and SS energy: 5.844 (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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -491.997957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.997957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.612874 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.137 local terms energy: -137.628533 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -458.607199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.607199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.289043 (E_RNA) where: Base-Base interactions energy: -309.426 where: short stacking energy: -124.705 Base-Backbone interact. energy: -2.375 local terms energy: -148.487851 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 1.682 (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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -465.431220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.431220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.506921 (E_RNA) where: Base-Base interactions energy: -327.164 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.573 local terms energy: -142.769983 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -42.098 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: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -437.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.997058 (E_RNA) where: Base-Base interactions energy: -313.925 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.803 local terms energy: -130.268572 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -453.928680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.928680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.206191 (E_RNA) where: Base-Base interactions energy: -326.851 where: short stacking energy: -132.633 Base-Backbone interact. energy: -0.332 local terms energy: -131.023120 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -35.276 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -377.440217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.440217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.094594 (E_RNA) where: Base-Base interactions energy: -260.535 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.579 local terms energy: -117.980977 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -355.954352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.954352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.432417 (E_RNA) where: Base-Base interactions energy: -256.554 where: short stacking energy: -98.935 Base-Backbone interact. energy: 1.757 local terms energy: -105.636085 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -536.439380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.439380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.571087 (E_RNA) where: Base-Base interactions energy: -366.654 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.220 local terms energy: -175.697084 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.815 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: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -504.636376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.636376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.927892 (E_RNA) where: Base-Base interactions energy: -356.580 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.506 local terms energy: -153.841593 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -39.217 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -517.713415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.713415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.514693 (E_RNA) where: Base-Base interactions energy: -368.686 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.701 local terms energy: -153.127653 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -43.523 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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -496.680048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.680048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488493 (E_RNA) where: Base-Base interactions energy: -348.679 where: short stacking energy: -139.164 Base-Backbone interact. energy: -0.052 local terms energy: -153.758015 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -458.138713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.138713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.238265 (E_RNA) where: Base-Base interactions energy: -323.196 where: short stacking energy: -130.602 Base-Backbone interact. energy: 0.418 local terms energy: -137.460042 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 2.100 (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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -468.910864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.910864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.883253 (E_RNA) where: Base-Base interactions energy: -321.869 where: short stacking energy: -130.364 Base-Backbone interact. energy: 0.743 local terms energy: -151.756937 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -44.662 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -411.975215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.975215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.618760 (E_RNA) where: Base-Base interactions energy: -281.217 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.435 local terms energy: -137.966642 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -37.074 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -436.035685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.035685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.732857 (E_RNA) where: Base-Base interactions energy: -316.517 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.076 local terms energy: -127.139421 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -399.576674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.576674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.294545 (E_RNA) where: Base-Base interactions energy: -285.729 where: short stacking energy: -120.410 Base-Backbone interact. energy: -0.728 local terms energy: -121.836757 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -368.035998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.035998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.724446 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -95.687 Base-Backbone interact. energy: -0.589 local terms energy: -126.297000 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -24.920 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -541.052975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.052975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.699949 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.055 local terms energy: -165.013945 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -43.736 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: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -526.500091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.500091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.254310 (E_RNA) where: Base-Base interactions energy: -372.915 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.369 local terms energy: -159.969698 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -43.335 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: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -520.376140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.376140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.476351 (E_RNA) where: Base-Base interactions energy: -361.774 where: short stacking energy: -141.714 Base-Backbone interact. energy: -1.582 local terms energy: -161.120466 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -44.309 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -501.190145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.190145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801385 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -154.421 Base-Backbone interact. energy: -1.224 local terms energy: -157.213030 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -44.908 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -469.874566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.874566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412442 (E_RNA) where: Base-Base interactions energy: -325.514 where: short stacking energy: -138.801 Base-Backbone interact. energy: -1.157 local terms energy: -149.741495 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -40.092 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -448.092961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.092961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.301226 (E_RNA) where: Base-Base interactions energy: -298.356 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.847 local terms energy: -151.098540 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 2.208 (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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -464.460511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.460511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.373729 (E_RNA) where: Base-Base interactions energy: -321.883 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.438 local terms energy: -150.053067 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -39.925 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: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -429.728492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.728492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.575335 (E_RNA) where: Base-Base interactions energy: -316.530 where: short stacking energy: -130.199 Base-Backbone interact. energy: -0.872 local terms energy: -118.173719 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -32.443 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -367.182547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.182547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.187013 (E_RNA) where: Base-Base interactions energy: -268.428 where: short stacking energy: -105.128 Base-Backbone interact. energy: 2.055 local terms energy: -108.813640 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -23.569 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: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -423.720018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.720018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.683990 (E_RNA) where: Base-Base interactions energy: -305.573 where: short stacking energy: -126.879 Base-Backbone interact. energy: -0.585 local terms energy: -122.525584 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -34.875 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -539.792750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.792750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.766380 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.086 local terms energy: -166.841773 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -46.741 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -523.983186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.983186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.064370 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.075 local terms energy: -148.238051 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -41.462 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -503.474052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.474052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.052943 (E_RNA) where: Base-Base interactions energy: -340.733 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.007 local terms energy: -168.312548 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 5.579 (S_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: 165 Temperature: 1.050000 Total energy: -499.063609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.063609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.475650 (E_RNA) where: Base-Base interactions energy: -356.730 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.410 local terms energy: -147.335415 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -40.491 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -493.752119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.752119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238698 (E_RNA) where: Base-Base interactions energy: -348.857 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.277 local terms energy: -149.105418 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -450.097308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.097308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.961955 (E_RNA) where: Base-Base interactions energy: -316.784 where: short stacking energy: -137.307 Base-Backbone interact. energy: -2.059 local terms energy: -137.118749 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -36.691 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -446.182425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.182425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.598234 (E_RNA) where: Base-Base interactions energy: -301.440 where: short stacking energy: -133.768 Base-Backbone interact. energy: -0.083 local terms energy: -146.075204 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 1.416 (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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -437.827538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.827538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.980887 (E_RNA) where: Base-Base interactions energy: -310.518 where: short stacking energy: -129.949 Base-Backbone interact. energy: -1.219 local terms energy: -130.244043 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -36.310 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -364.536842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.536842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.199647 (E_RNA) where: Base-Base interactions energy: -248.775 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.677 local terms energy: -120.747293 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -29.506 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -414.607650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.607650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.944461 (E_RNA) where: Base-Base interactions energy: -295.655 where: short stacking energy: -119.738 Base-Backbone interact. energy: -0.373 local terms energy: -124.915999 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -36.575 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -527.430352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.430352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.899139 (E_RNA) where: Base-Base interactions energy: -362.555 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.627 local terms energy: -168.716953 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -532.127414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.918497 (E_RNA) where: Base-Base interactions energy: -363.826 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.505 local terms energy: -173.587851 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.044 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -487.836743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.836743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.775816 (E_RNA) where: Base-Base interactions energy: -334.056 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.077 local terms energy: -159.642704 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -499.116742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.116742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.157848 (E_RNA) where: Base-Base interactions energy: -350.158 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.882 local terms energy: -153.117874 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -473.717571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.717571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.521869 (E_RNA) where: Base-Base interactions energy: -329.160 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.617 local terms energy: -149.744958 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 5.804 (S_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: 166 Temperature: 1.150000 Total energy: -473.253760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.253760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.492693 (E_RNA) where: Base-Base interactions energy: -321.348 where: short stacking energy: -134.864 Base-Backbone interact. energy: -0.320 local terms energy: -155.824170 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -448.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.863882 (E_RNA) where: Base-Base interactions energy: -297.807 where: short stacking energy: -123.012 Base-Backbone interact. energy: -2.117 local terms energy: -153.939620 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 5.769 (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: 166 Temperature: 1.250000 Total energy: -414.630920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.630920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.964478 (E_RNA) where: Base-Base interactions energy: -282.530 where: short stacking energy: -126.171 Base-Backbone interact. energy: -0.474 local terms energy: -132.960210 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -393.544800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.544800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.054255 (E_RNA) where: Base-Base interactions energy: -272.733 where: short stacking energy: -118.424 Base-Backbone interact. energy: -0.525 local terms energy: -126.795667 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -29.342 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: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -387.935009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.935009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.640448 (E_RNA) where: Base-Base interactions energy: -273.082 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.312 local terms energy: -116.246366 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -27.352 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -534.472368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.472368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.297886 (E_RNA) where: Base-Base interactions energy: -372.532 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.023 local terms energy: -167.742937 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.384 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -536.488152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.488152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.746539 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.122 local terms energy: -165.784738 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.528 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: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -512.118241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.118241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.805204 (E_RNA) where: Base-Base interactions energy: -357.825 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.061 local terms energy: -159.919209 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -463.240539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.240539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.189600 (E_RNA) where: Base-Base interactions energy: -332.024 where: short stacking energy: -127.084 Base-Backbone interact. energy: -0.288 local terms energy: -133.878265 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -36.084 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -460.126976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.126976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.305927 (E_RNA) where: Base-Base interactions energy: -320.043 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.186 local terms energy: -145.076960 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -38.179 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -465.172316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.172316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.710003 (E_RNA) where: Base-Base interactions energy: -320.763 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.071 local terms energy: -149.876231 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -457.513375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.513375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.739736 (E_RNA) where: Base-Base interactions energy: -328.202 where: short stacking energy: -141.405 Base-Backbone interact. energy: -0.087 local terms energy: -134.451314 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -34.031 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -412.929655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.929655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.440912 (E_RNA) where: Base-Base interactions energy: -291.085 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.119 local terms energy: -125.237258 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -386.498237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.498237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.529442 (E_RNA) where: Base-Base interactions energy: -278.166 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.056 local terms energy: -111.307078 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 3.031 (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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -360.269582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.269582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.284742 (E_RNA) where: Base-Base interactions energy: -255.580 where: short stacking energy: -107.744 Base-Backbone interact. energy: -0.144 local terms energy: -106.561060 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -543.261622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.261622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060831 (E_RNA) where: Base-Base interactions energy: -374.639 where: short stacking energy: -173.502 Base-Backbone interact. energy: -0.159 local terms energy: -175.262796 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.035 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: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -527.953591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.953591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.313700 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -139.973 Base-Backbone interact. energy: -1.423 local terms energy: -158.614700 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -43.609 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -512.330479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.330479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.910531 (E_RNA) where: Base-Base interactions energy: -352.898 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.101 local terms energy: -164.911048 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.980 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: 168 Temperature: 1.050000 Total energy: -488.510013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.510013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.596809 (E_RNA) where: Base-Base interactions energy: -332.632 where: short stacking energy: -143.506 Base-Backbone interact. energy: -0.079 local terms energy: -161.885945 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -486.771688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.771688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.463688 (E_RNA) where: Base-Base interactions energy: -345.577 where: short stacking energy: -161.206 Base-Backbone interact. energy: 1.319 local terms energy: -148.206087 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -489.969148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.969148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.647704 (E_RNA) where: Base-Base interactions energy: -346.295 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.480 local terms energy: -146.872291 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 3.679 (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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -434.246255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.246255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.330851 (E_RNA) where: Base-Base interactions energy: -295.645 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.595 local terms energy: -140.091107 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -440.726922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.726922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.445112 (E_RNA) where: Base-Base interactions energy: -325.964 where: short stacking energy: -121.378 Base-Backbone interact. energy: -0.287 local terms energy: -119.194364 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -387.234057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.234057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.995694 (E_RNA) where: Base-Base interactions energy: -289.904 where: short stacking energy: -97.743 Base-Backbone interact. energy: -1.129 local terms energy: -101.962638 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -357.855481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.855481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.548577 (E_RNA) where: Base-Base interactions energy: -246.012 where: short stacking energy: -106.665 Base-Backbone interact. energy: -1.462 local terms energy: -117.074444 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -540.795589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.795589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.945672 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.159 local terms energy: -167.408165 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -522.324100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.324100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.527690 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -156.266 Base-Backbone interact. energy: 0.001 local terms energy: -158.849538 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -514.319819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.319819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.639787 (E_RNA) where: Base-Base interactions energy: -360.316 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.342 local terms energy: -157.982457 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -491.064888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.064888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113791 (E_RNA) where: Base-Base interactions energy: -349.890 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.291 local terms energy: -147.933274 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -460.662212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.662212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.651616 (E_RNA) where: Base-Base interactions energy: -334.155 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.457 local terms energy: -128.040314 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 1.989 (S_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: 169 Temperature: 1.150000 Total energy: -501.852636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.852636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.684196 (E_RNA) where: Base-Base interactions energy: -346.827 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.472 local terms energy: -160.385385 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -424.032430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.032430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.731749 (E_RNA) where: Base-Base interactions energy: -297.334 where: short stacking energy: -132.873 Base-Backbone interact. energy: -0.611 local terms energy: -132.786331 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -440.911896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.911896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.558882 (E_RNA) where: Base-Base interactions energy: -309.188 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.265 local terms energy: -140.105596 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -391.695716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.658175 (E_RNA) where: Base-Base interactions energy: -281.678 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.278 local terms energy: -115.701735 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -27.766 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -337.606022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.606022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.728443 (E_RNA) where: Base-Base interactions energy: -239.638 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.176 local terms energy: -101.914589 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -528.740869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062523 (E_RNA) where: Base-Base interactions energy: -373.563 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.083 local terms energy: -163.417119 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.660 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -539.298121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.298121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.181193 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.178 local terms energy: -159.262827 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -46.467 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -518.365493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.365493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.327170 (E_RNA) where: Base-Base interactions energy: -369.267 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.020 local terms energy: -156.040047 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -43.554 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -479.721897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.721897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.216486 (E_RNA) where: Base-Base interactions energy: -330.848 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.043 local terms energy: -157.325517 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -481.630671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.630671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.449031 (E_RNA) where: Base-Base interactions energy: -338.237 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.068 local terms energy: -148.143595 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -44.857 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -432.184210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.184210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.595409 (E_RNA) where: Base-Base interactions energy: -307.960 where: short stacking energy: -121.893 Base-Backbone interact. energy: -0.221 local terms energy: -126.413889 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -447.612851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.612851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.102899 (E_RNA) where: Base-Base interactions energy: -317.756 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.548 local terms energy: -135.799188 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -37.541 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -447.737086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.737086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.281159 (E_RNA) where: Base-Base interactions energy: -317.938 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.199 local terms energy: -136.143713 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -345.638219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.638219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.972044 (E_RNA) where: Base-Base interactions energy: -238.913 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.207 local terms energy: -111.851915 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 5.334 (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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -387.843273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.843273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.459231 (E_RNA) where: Base-Base interactions energy: -267.735 where: short stacking energy: -125.259 Base-Backbone interact. energy: 1.688 local terms energy: -124.411920 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -34.252 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -524.508012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.508012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.086663 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.047 local terms energy: -162.234939 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 12.579 (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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -539.739293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.739293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.902787 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.356 local terms energy: -169.301132 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -509.945667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.945667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.210135 (E_RNA) where: Base-Base interactions energy: -356.905 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.001 local terms energy: -157.304003 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -495.282775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.282775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.412770 (E_RNA) where: Base-Base interactions energy: -346.279 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.579 local terms energy: -155.555339 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -503.892119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.892119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.449083 (E_RNA) where: Base-Base interactions energy: -359.197 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.116 local terms energy: -149.136319 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -464.193380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.193380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.946654 (E_RNA) where: Base-Base interactions energy: -322.151 where: short stacking energy: -143.308 Base-Backbone interact. energy: 1.259 local terms energy: -149.055122 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -409.836300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.836300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.305211 (E_RNA) where: Base-Base interactions energy: -294.741 where: short stacking energy: -123.302 Base-Backbone interact. energy: -1.073 local terms energy: -116.491174 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 2.469 (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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -427.571304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.571304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.014238 (E_RNA) where: Base-Base interactions energy: -311.720 where: short stacking energy: -136.211 Base-Backbone interact. energy: -0.304 local terms energy: -121.989448 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -36.203 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: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -381.021021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.799324 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.575 local terms energy: -118.815555 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 2.778 (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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -376.814872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.814872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.480245 (E_RNA) where: Base-Base interactions energy: -262.578 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.297 local terms energy: -114.605097 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -547.465727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.465727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.606500 (E_RNA) where: Base-Base interactions energy: -382.592 where: short stacking energy: -166.749 Base-Backbone interact. energy: -1.049 local terms energy: -169.965671 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -528.521441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.521441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.192809 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -174.902 Base-Backbone interact. energy: -0.012 local terms energy: -157.212571 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 10.671 (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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -512.769296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.769296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.392366 (E_RNA) where: Base-Base interactions energy: -358.060 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.683 local terms energy: -160.649318 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -516.006713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.006713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.225444 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.351 local terms energy: -152.194506 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -44.961 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -475.993144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.993144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.983185 (E_RNA) where: Base-Base interactions energy: -337.315 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.195 local terms energy: -143.472979 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -41.214 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -464.873440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.873440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.989104 (E_RNA) where: Base-Base interactions energy: -315.974 where: short stacking energy: -133.349 Base-Backbone interact. energy: -0.783 local terms energy: -152.232836 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 4.116 (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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -446.106112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.106112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.511723 (E_RNA) where: Base-Base interactions energy: -313.577 where: short stacking energy: -132.782 Base-Backbone interact. energy: -0.010 local terms energy: -136.924328 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -403.005086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.005086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.810297 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.141 local terms energy: -129.878172 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 3.805 (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: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -376.240944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.240944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.277387 (E_RNA) where: Base-Base interactions energy: -273.176 where: short stacking energy: -103.736 Base-Backbone interact. energy: 0.205 local terms energy: -108.306906 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -362.162885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.162885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.479769 (E_RNA) where: Base-Base interactions energy: -247.178 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.192 local terms energy: -119.109984 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -23.801 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -549.101091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709173 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.907 local terms energy: -165.205118 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.923 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -525.459380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.155540 (E_RNA) where: Base-Base interactions energy: -375.684 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.268 local terms energy: -156.203326 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -510.658347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.658347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.633165 (E_RNA) where: Base-Base interactions energy: -365.304 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.076 local terms energy: -155.253470 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 9.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -518.659248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.659248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.203821 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.021 local terms energy: -161.841518 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 6.545 (S_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: -486.633092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.633092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.001846 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.070 local terms energy: -136.051134 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -477.290862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.613257 (E_RNA) where: Base-Base interactions energy: -344.756 where: short stacking energy: -139.194 Base-Backbone interact. energy: -0.183 local terms energy: -138.674278 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -43.337 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: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -450.460743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.460743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.940758 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.267 local terms energy: -133.196637 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -444.587272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.587272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.637910 (E_RNA) where: Base-Base interactions energy: -306.317 where: short stacking energy: -128.000 Base-Backbone interact. energy: 0.827 local terms energy: -142.147939 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -40.722 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -370.554583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.554583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.040538 (E_RNA) where: Base-Base interactions energy: -269.387 where: short stacking energy: -116.334 Base-Backbone interact. energy: 2.671 local terms energy: -107.324389 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -350.951291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.951291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.444081 (E_RNA) where: Base-Base interactions energy: -251.793 where: short stacking energy: -98.187 Base-Backbone interact. energy: -1.402 local terms energy: -102.249096 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -543.176876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.743697 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.059 local terms energy: -160.366419 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -534.010693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.010693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.184983 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.692 local terms energy: -163.905581 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -47.316 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: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -523.353218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.613118 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.116 local terms energy: -157.590913 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -502.787450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.787450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.847162 (E_RNA) where: Base-Base interactions energy: -359.039 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.175 local terms energy: -149.633049 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -468.929969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.929969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.557864 (E_RNA) where: Base-Base interactions energy: -331.840 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.238 local terms energy: -142.480427 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -35.219 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -467.542128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.542128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.446842 (E_RNA) where: Base-Base interactions energy: -324.190 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.349 local terms energy: -149.908361 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -416.845678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.845678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.259160 (E_RNA) where: Base-Base interactions energy: -296.057 where: short stacking energy: -122.802 Base-Backbone interact. energy: 0.503 local terms energy: -125.704890 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -438.196697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.196697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.596858 (E_RNA) where: Base-Base interactions energy: -291.819 where: short stacking energy: -130.970 Base-Backbone interact. energy: -0.213 local terms energy: -152.564549 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -35.633 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: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -361.935808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.935808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.012895 (E_RNA) where: Base-Base interactions energy: -260.596 where: short stacking energy: -95.664 Base-Backbone interact. energy: -1.354 local terms energy: -101.063549 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -350.866767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.866767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.921839 (E_RNA) where: Base-Base interactions energy: -236.005 where: short stacking energy: -104.331 Base-Backbone interact. energy: -1.782 local terms energy: -115.134633 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -541.814046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780135 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.756 local terms energy: -161.095476 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.380 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: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -529.102512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.102512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195021 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -154.187 Base-Backbone interact. energy: -1.147 local terms energy: -160.035973 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -514.403542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.403542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.782675 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.064 local terms energy: -156.573724 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -498.479189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.479189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.437612 (E_RNA) where: Base-Base interactions energy: -350.145 where: short stacking energy: -135.774 Base-Backbone interact. energy: -0.114 local terms energy: -154.178174 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -42.290 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -487.052698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.052698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.339383 (E_RNA) where: Base-Base interactions energy: -344.754 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.094 local terms energy: -147.491067 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -452.414526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.414526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.759316 (E_RNA) where: Base-Base interactions energy: -315.178 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.670 local terms energy: -141.910720 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -35.118 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -394.239065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.239065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.818537 (E_RNA) where: Base-Base interactions energy: -264.367 where: short stacking energy: -115.472 Base-Backbone interact. energy: -2.371 local terms energy: -130.079840 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -34.895 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -417.237229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.237229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.301894 (E_RNA) where: Base-Base interactions energy: -292.164 where: short stacking energy: -116.931 Base-Backbone interact. energy: 0.427 local terms energy: -134.564326 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -371.730730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.730730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.575603 (E_RNA) where: Base-Base interactions energy: -254.480 where: short stacking energy: -105.992 Base-Backbone interact. energy: -1.159 local terms energy: -116.936443 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -382.575377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.575377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.817041 (E_RNA) where: Base-Base interactions energy: -261.060 where: short stacking energy: -104.960 Base-Backbone interact. energy: -1.255 local terms energy: -121.501636 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -30.480 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -540.331263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.331263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.926948 (E_RNA) where: Base-Base interactions energy: -375.312 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.149 local terms energy: -171.465389 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.632 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -528.684086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751147 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.228 local terms energy: -154.145409 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -39.293 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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -516.603356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.603356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.452063 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.305 local terms energy: -152.117590 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -45.705 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: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -486.602476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.963131 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.717 local terms energy: -138.561714 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -34.304 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -457.657586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.657586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.923232 (E_RNA) where: Base-Base interactions energy: -327.190 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.298 local terms energy: -137.435441 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -481.551595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.551595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.519677 (E_RNA) where: Base-Base interactions energy: -345.044 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.149 local terms energy: -144.326330 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -413.695633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.695633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.516839 (E_RNA) where: Base-Base interactions energy: -287.759 where: short stacking energy: -118.385 Base-Backbone interact. energy: -1.722 local terms energy: -127.036279 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -427.937569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.937569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.803217 (E_RNA) where: Base-Base interactions energy: -307.404 where: short stacking energy: -126.768 Base-Backbone interact. energy: -1.320 local terms energy: -124.078893 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -365.565395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.565395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.988692 (E_RNA) where: Base-Base interactions energy: -245.664 where: short stacking energy: -102.219 Base-Backbone interact. energy: -1.586 local terms energy: -119.738933 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -361.984181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.984181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.908750 (E_RNA) where: Base-Base interactions energy: -258.969 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.954 local terms energy: -104.985142 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 2.925 (S_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: 177 Temperature: 0.900000 Total energy: -539.690025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.690025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.763959 (E_RNA) where: Base-Base interactions energy: -375.109 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.111 local terms energy: -169.544079 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -537.031119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.314670 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -157.076 Base-Backbone interact. energy: 2.953 local terms energy: -153.284497 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -44.848 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: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -526.075228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.075228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.373221 (E_RNA) where: Base-Base interactions energy: -382.086 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.461 local terms energy: -147.825901 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -476.288501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.288501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.199955 (E_RNA) where: Base-Base interactions energy: -340.636 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.072 local terms energy: -142.492359 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -45.710 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -489.960051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.960051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.227292 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.633 local terms energy: -154.299743 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 8.267 (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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -433.119039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.119039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.943762 (E_RNA) where: Base-Base interactions energy: -301.957 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.402 local terms energy: -133.584338 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -455.568642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.568642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.246221 (E_RNA) where: Base-Base interactions energy: -325.552 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.283 local terms energy: -136.411272 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -39.374 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -392.215748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.215748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.579038 (E_RNA) where: Base-Base interactions energy: -258.211 where: short stacking energy: -103.798 Base-Backbone interact. energy: -0.166 local terms energy: -135.202048 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -29.252 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -395.827599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.827599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.621788 (E_RNA) where: Base-Base interactions energy: -283.354 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.405 local terms energy: -115.862521 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -363.561719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.561719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.528351 (E_RNA) where: Base-Base interactions energy: -244.127 where: short stacking energy: -101.824 Base-Backbone interact. energy: 0.553 local terms energy: -123.954213 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -24.890 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -543.358369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912169 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.179 local terms energy: -163.528544 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -46.420 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: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -534.514755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.514755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644319 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.680 local terms energy: -164.945903 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.783 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -509.599596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.599596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.624459 (E_RNA) where: Base-Base interactions energy: -355.188 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.163 local terms energy: -160.273109 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -493.315037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.315037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.967785 (E_RNA) where: Base-Base interactions energy: -344.742 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.626 local terms energy: -155.599304 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -41.538 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -491.960420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.960420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.286934 (E_RNA) where: Base-Base interactions energy: -336.888 where: short stacking energy: -150.816 Base-Backbone interact. energy: 0.545 local terms energy: -161.943950 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.877 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: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -439.703560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.703560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.730460 (E_RNA) where: Base-Base interactions energy: -317.151 where: short stacking energy: -128.943 Base-Backbone interact. energy: -0.901 local terms energy: -123.678250 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -468.125664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.125664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.309886 (E_RNA) where: Base-Base interactions energy: -336.325 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.135 local terms energy: -136.850113 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -391.690578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.690578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.645958 (E_RNA) where: Base-Base interactions energy: -273.143 where: short stacking energy: -114.012 Base-Backbone interact. energy: -0.407 local terms energy: -125.096068 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -388.016847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.016847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546786 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.215 local terms energy: -133.924236 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -26.730 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -374.781617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.781617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.524287 (E_RNA) where: Base-Base interactions energy: -276.493 where: short stacking energy: -110.857 Base-Backbone interact. energy: 0.100 local terms energy: -104.130933 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -27.710 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -541.563755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.563755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.827578 (E_RNA) where: Base-Base interactions energy: -384.456 where: short stacking energy: -157.469 Base-Backbone interact. energy: 0.358 local terms energy: -164.728776 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -48.673 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -519.436788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.436788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.321758 (E_RNA) where: Base-Base interactions energy: -374.790 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.179 local terms energy: -150.353085 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -523.593429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.593429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.155189 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.161 local terms energy: -157.377606 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 4.562 (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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -486.067480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.067480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.785069 (E_RNA) where: Base-Base interactions energy: -340.637 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.609 local terms energy: -150.539401 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -479.282635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.282635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.414957 (E_RNA) where: Base-Base interactions energy: -339.911 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.479 local terms energy: -144.024421 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -42.492 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -448.466718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.466718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.213677 (E_RNA) where: Base-Base interactions energy: -315.696 where: short stacking energy: -128.311 Base-Backbone interact. energy: -0.919 local terms energy: -136.598136 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -448.913738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.913738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.188690 (E_RNA) where: Base-Base interactions energy: -311.322 where: short stacking energy: -140.899 Base-Backbone interact. energy: -2.248 local terms energy: -141.618819 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -38.013 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -385.769246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.769246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.482866 (E_RNA) where: Base-Base interactions energy: -274.614 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.153 local terms energy: -117.716434 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -373.587365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.587365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.820193 (E_RNA) where: Base-Base interactions energy: -254.960 where: short stacking energy: -102.486 Base-Backbone interact. energy: 0.046 local terms energy: -121.905413 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -416.132164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.132164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.782726 (E_RNA) where: Base-Base interactions energy: -297.973 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.013 local terms energy: -123.796046 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -37.177 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -541.253485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134049 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.141 local terms energy: -164.867929 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.082 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -529.558868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.558868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.475818 (E_RNA) where: Base-Base interactions energy: -380.542 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.608 local terms energy: -154.325999 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -47.320 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: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -523.888526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.888526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.367929 (E_RNA) where: Base-Base interactions energy: -365.785 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.362 local terms energy: -165.220616 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 7.479 (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: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -491.563632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.110158 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -142.672 Base-Backbone interact. energy: 1.206 local terms energy: -141.034535 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -467.965300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.965300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.874295 (E_RNA) where: Base-Base interactions energy: -314.511 where: short stacking energy: -145.028 Base-Backbone interact. energy: 1.290 local terms energy: -160.652699 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -44.859 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -458.591068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.591068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.729196 (E_RNA) where: Base-Base interactions energy: -321.203 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.388 local terms energy: -144.137774 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -440.608726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.608726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.001731 (E_RNA) where: Base-Base interactions energy: -306.157 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.352 local terms energy: -138.493399 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -374.834223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.834223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.593659 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -109.268 Base-Backbone interact. energy: 0.087 local terms energy: -116.377785 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 4.759 (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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -401.163214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.163214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.020529 (E_RNA) where: Base-Base interactions energy: -295.647 where: short stacking energy: -114.607 Base-Backbone interact. energy: -0.844 local terms energy: -113.528925 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -361.200867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.200867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.807786 (E_RNA) where: Base-Base interactions energy: -254.782 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.250 local terms energy: -107.775929 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -27.932 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: 181 Temperature: 0.900000 Total energy: -538.274464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.274464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058128 (E_RNA) where: Base-Base interactions energy: -376.882 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.671 local terms energy: -166.505157 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -537.897111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.897111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949179 (E_RNA) where: Base-Base interactions energy: -394.478 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.178 local terms energy: -151.292884 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -512.914938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.914938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.190623 (E_RNA) where: Base-Base interactions energy: -365.742 where: short stacking energy: -150.291 Base-Backbone interact. energy: -1.057 local terms energy: -152.392260 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -43.189 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: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -499.218195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.218195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.057399 (E_RNA) where: Base-Base interactions energy: -357.839 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.662 local terms energy: -146.556916 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -493.501576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.501576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.127740 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.551 local terms energy: -141.499939 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -451.671581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.671581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.192724 (E_RNA) where: Base-Base interactions energy: -322.309 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.378 local terms energy: -135.505962 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -40.206 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -447.662901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.662901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.006225 (E_RNA) where: Base-Base interactions energy: -318.541 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.088 local terms energy: -136.376932 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -435.024872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.024872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.189517 (E_RNA) where: Base-Base interactions energy: -321.633 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.623 local terms energy: -120.934163 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -32.330 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -366.775529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.775529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.002721 (E_RNA) where: Base-Base interactions energy: -250.816 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.465 local terms energy: -119.720996 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -385.424245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.424245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157447 (E_RNA) where: Base-Base interactions energy: -278.077 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.204 local terms energy: -108.876952 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -537.773972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.773972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776176 (E_RNA) where: Base-Base interactions energy: -378.254 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.115 local terms energy: -167.407205 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 8.002 (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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -522.102947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.102947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.024282 (E_RNA) where: Base-Base interactions energy: -375.133 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.110 local terms energy: -152.781745 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.802 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: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -531.477958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.477958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516694 (E_RNA) where: Base-Base interactions energy: -370.543 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.225 local terms energy: -165.748836 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -44.417 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: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -516.027269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.027269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.955178 (E_RNA) where: Base-Base interactions energy: -356.328 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.033 local terms energy: -165.594679 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -484.055310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.055310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.079421 (E_RNA) where: Base-Base interactions energy: -353.005 where: short stacking energy: -144.347 Base-Backbone interact. energy: 0.475 local terms energy: -136.549397 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -475.061581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.061581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.151350 (E_RNA) where: Base-Base interactions energy: -326.403 where: short stacking energy: -144.171 Base-Backbone interact. energy: -0.747 local terms energy: -151.001441 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -42.077 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -459.545678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.545678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.603294 (E_RNA) where: Base-Base interactions energy: -318.013 where: short stacking energy: -133.052 Base-Backbone interact. energy: -0.268 local terms energy: -146.322910 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -429.610711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.610711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.194710 (E_RNA) where: Base-Base interactions energy: -305.144 where: short stacking energy: -137.334 Base-Backbone interact. energy: -0.314 local terms energy: -132.737363 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 8.584 (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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -389.086574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.086574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.861797 (E_RNA) where: Base-Base interactions energy: -269.909 where: short stacking energy: -106.983 Base-Backbone interact. energy: -1.444 local terms energy: -120.508627 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 2.775 (S_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: -359.936184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.936184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.875778 (E_RNA) where: Base-Base interactions energy: -265.362 where: short stacking energy: -103.895 Base-Backbone interact. energy: -0.966 local terms energy: -95.547713 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -13.999 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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -535.522124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.522124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.039385 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.144 local terms energy: -164.899556 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -42.843 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -535.838530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.354572 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -165.593 Base-Backbone interact. energy: -1.004 local terms energy: -165.264406 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -44.529 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -524.092781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.092781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078182 (E_RNA) where: Base-Base interactions energy: -374.311 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.863 local terms energy: -152.904239 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -42.559 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: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -514.493847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.493847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.731027 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.434 local terms energy: -147.308944 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -49.090 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: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -501.755696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.755696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.385649 (E_RNA) where: Base-Base interactions energy: -349.012 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.091 local terms energy: -158.282504 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -455.236055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.236055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.878197 (E_RNA) where: Base-Base interactions energy: -323.009 where: short stacking energy: -137.464 Base-Backbone interact. energy: -0.087 local terms energy: -138.781685 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -40.147 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -431.703452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.703452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.878195 (E_RNA) where: Base-Base interactions energy: -296.532 where: short stacking energy: -121.349 Base-Backbone interact. energy: 0.495 local terms energy: -141.841409 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -32.839 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -438.260392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.260392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.149285 (E_RNA) where: Base-Base interactions energy: -316.386 where: short stacking energy: -133.457 Base-Backbone interact. energy: 0.026 local terms energy: -129.788985 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -36.489 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: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -395.788591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.788591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.061925 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.433 local terms energy: -140.645976 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -364.733847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.733847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.852639 (E_RNA) where: Base-Base interactions energy: -242.237 where: short stacking energy: -95.546 Base-Backbone interact. energy: -1.307 local terms energy: -124.309286 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -22.201 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -536.596928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.596928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679967 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.294 local terms energy: -154.558148 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -522.099526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.099526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.085535 (E_RNA) where: Base-Base interactions energy: -368.397 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.441 local terms energy: -159.247159 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -520.684492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.684492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.994403 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -135.081 Base-Backbone interact. energy: -1.350 local terms energy: -157.523400 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -521.298715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.298715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.067409 (E_RNA) where: Base-Base interactions energy: -378.638 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.158 local terms energy: -148.270632 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 5.769 (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: 184 Temperature: 1.100000 Total energy: -472.239617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.542499 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -141.259 Base-Backbone interact. energy: 0.214 local terms energy: -132.298884 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -37.929 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -501.659043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.659043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.717124 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -138.680 Base-Backbone interact. energy: -0.332 local terms energy: -142.018480 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -43.440 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: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -471.493584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.493584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.442880 (E_RNA) where: Base-Base interactions energy: -329.038 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.040 local terms energy: -148.365041 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -43.268 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: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -445.169143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.129219 (E_RNA) where: Base-Base interactions energy: -313.808 where: short stacking energy: -137.977 Base-Backbone interact. energy: 2.273 local terms energy: -137.593471 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -385.970456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.970456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.713388 (E_RNA) where: Base-Base interactions energy: -263.074 where: short stacking energy: -117.568 Base-Backbone interact. energy: -0.189 local terms energy: -124.450210 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -29.141 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -371.840527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.840527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.496943 (E_RNA) where: Base-Base interactions energy: -254.385 where: short stacking energy: -100.666 Base-Backbone interact. energy: -1.083 local terms energy: -117.028904 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -540.693357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.693357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.946985 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.912 local terms energy: -152.799588 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -537.694200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.694200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.008652 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.113 local terms energy: -162.333644 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -42.663 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: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -516.004016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.004016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.682094 (E_RNA) where: Base-Base interactions energy: -365.819 where: short stacking energy: -139.243 Base-Backbone interact. energy: -0.525 local terms energy: -154.337884 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -509.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.981398 (E_RNA) where: Base-Base interactions energy: -348.721 where: short stacking energy: -160.587 Base-Backbone interact. energy: -2.270 local terms energy: -163.990562 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -485.535237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.535237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.864520 (E_RNA) where: Base-Base interactions energy: -350.283 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.538 local terms energy: -140.043627 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -40.523 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -466.831923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.831923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.465843 (E_RNA) where: Base-Base interactions energy: -333.739 where: short stacking energy: -145.203 Base-Backbone interact. energy: 1.795 local terms energy: -140.521806 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -42.848 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: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -464.482708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.482708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.594887 (E_RNA) where: Base-Base interactions energy: -328.181 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.510 local terms energy: -142.903902 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -41.069 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -420.459805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.459805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.050639 (E_RNA) where: Base-Base interactions energy: -298.614 where: short stacking energy: -116.806 Base-Backbone interact. energy: 1.394 local terms energy: -126.830585 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -35.027 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -401.521123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.521123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.289429 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.489 local terms energy: -113.567313 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -30.255 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -370.350833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.350833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.469497 (E_RNA) where: Base-Base interactions energy: -262.585 where: short stacking energy: -123.630 Base-Backbone interact. energy: -0.464 local terms energy: -111.420707 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -542.739707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.739707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446083 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.219 local terms energy: -165.787127 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.202 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: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -530.262226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.262226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842099 (E_RNA) where: Base-Base interactions energy: -376.422 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.032 local terms energy: -159.387826 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -48.012 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: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -525.441745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.441745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.724240 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.463 local terms energy: -144.782762 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -517.433419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.433419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098560 (E_RNA) where: Base-Base interactions energy: -364.051 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.313 local terms energy: -160.734622 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -491.839328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.839328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.913513 (E_RNA) where: Base-Base interactions energy: -352.264 where: short stacking energy: -151.612 Base-Backbone interact. energy: 2.040 local terms energy: -144.689795 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -468.257581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.257581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.901568 (E_RNA) where: Base-Base interactions energy: -332.461 where: short stacking energy: -143.866 Base-Backbone interact. energy: 0.849 local terms energy: -141.289473 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 4.644 (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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -453.239248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.239248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.574376 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.295 local terms energy: -130.360155 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -410.951890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.951890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.004871 (E_RNA) where: Base-Base interactions energy: -287.174 where: short stacking energy: -124.051 Base-Backbone interact. energy: -1.138 local terms energy: -123.693339 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -384.964732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.964732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.452428 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.282 local terms energy: -121.613181 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -345.262725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.262725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.567221 (E_RNA) where: Base-Base interactions energy: -247.226 where: short stacking energy: -96.516 Base-Backbone interact. energy: -1.824 local terms energy: -98.517270 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -544.699755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.699755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.333618 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.669 local terms energy: -161.292240 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -44.604 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: 187 Temperature: 0.950000 Total energy: -525.137381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.137381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.765382 (E_RNA) where: Base-Base interactions energy: -364.168 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.735 local terms energy: -164.862464 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -48.978 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: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -521.953560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.953560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.218719 (E_RNA) where: Base-Base interactions energy: -371.940 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.342 local terms energy: -156.936438 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -40.679 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: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -510.292974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.292974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983389 (E_RNA) where: Base-Base interactions energy: -360.664 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.251 local terms energy: -157.068772 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -43.748 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: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -494.192500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.192500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.872930 (E_RNA) where: Base-Base interactions energy: -339.277 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.296 local terms energy: -160.299337 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -52.035 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -458.670863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.670863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.945388 (E_RNA) where: Base-Base interactions energy: -324.267 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.189 local terms energy: -140.488847 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -38.572 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: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -476.668215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.668215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426267 (E_RNA) where: Base-Base interactions energy: -339.836 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.953 local terms energy: -141.637283 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -45.360 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: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -380.750348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.750348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.379343 (E_RNA) where: Base-Base interactions energy: -263.783 where: short stacking energy: -118.883 Base-Backbone interact. energy: -0.665 local terms energy: -120.930825 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -25.649 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -356.182413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.182413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.118309 (E_RNA) where: Base-Base interactions energy: -253.271 where: short stacking energy: -98.452 Base-Backbone interact. energy: -0.704 local terms energy: -104.142570 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -14.990 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -370.702371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.702371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.314678 (E_RNA) where: Base-Base interactions energy: -265.107 where: short stacking energy: -109.797 Base-Backbone interact. energy: -0.114 local terms energy: -109.093923 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -542.627593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.627593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605940 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.346 local terms energy: -164.781992 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -534.711936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.711936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153313 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.497 local terms energy: -156.905328 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -514.762116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.762116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.993906 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.153 local terms energy: -156.739490 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -43.796 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: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -486.841279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.841279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.405276 (E_RNA) where: Base-Base interactions energy: -354.543 where: short stacking energy: -161.919 Base-Backbone interact. energy: -1.022 local terms energy: -138.840219 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -43.950 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -478.692707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.692707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.741370 (E_RNA) where: Base-Base interactions energy: -329.920 where: short stacking energy: -134.829 Base-Backbone interact. energy: -1.092 local terms energy: -151.729787 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -40.688 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -479.448583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.448583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.735562 (E_RNA) where: Base-Base interactions energy: -340.444 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.946 local terms energy: -144.346282 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -41.157 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -466.363546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.363546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.213302 (E_RNA) where: Base-Base interactions energy: -324.068 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.054 local terms energy: -149.091339 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -38.885 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: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -416.148675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.148675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.366614 (E_RNA) where: Base-Base interactions energy: -295.711 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.196 local terms energy: -122.459130 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -386.814516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.814516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.894760 (E_RNA) where: Base-Base interactions energy: -265.931 where: short stacking energy: -107.079 Base-Backbone interact. energy: 0.580 local terms energy: -122.543960 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -368.656627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.656627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.763840 (E_RNA) where: Base-Base interactions energy: -250.510 where: short stacking energy: -104.994 Base-Backbone interact. energy: -1.337 local terms energy: -117.916609 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -542.082071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.082071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.825636 (E_RNA) where: Base-Base interactions energy: -392.310 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.007 local terms energy: -156.508612 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -45.293 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -532.083289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.383267 (E_RNA) where: Base-Base interactions energy: -368.684 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.736 local terms energy: -166.962729 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -46.340 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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -522.715829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.715829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098001 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.255 local terms energy: -157.263408 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -485.385138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.385138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.373721 (E_RNA) where: Base-Base interactions energy: -336.243 where: short stacking energy: -147.906 Base-Backbone interact. energy: -0.810 local terms energy: -152.320887 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -41.156 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -468.037302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.037302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.336510 (E_RNA) where: Base-Base interactions energy: -332.109 where: short stacking energy: -142.167 Base-Backbone interact. energy: 0.391 local terms energy: -143.618018 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -481.806457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.806457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.404611 (E_RNA) where: Base-Base interactions energy: -330.534 where: short stacking energy: -145.242 Base-Backbone interact. energy: -1.010 local terms energy: -157.860652 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -431.051136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.051136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.545703 (E_RNA) where: Base-Base interactions energy: -290.143 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.118 local terms energy: -142.284709 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -414.792593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.792593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.073308 (E_RNA) where: Base-Base interactions energy: -292.583 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.701 local terms energy: -123.789353 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -391.006708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.006708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.441691 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -105.992 Base-Backbone interact. energy: -0.797 local terms energy: -127.952922 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -29.674 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -354.496733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.496733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.480463 (E_RNA) where: Base-Base interactions energy: -250.929 where: short stacking energy: -98.256 Base-Backbone interact. energy: -1.305 local terms energy: -107.246447 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -19.476 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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -538.608394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.213927 (E_RNA) where: Base-Base interactions energy: -382.941 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.143 local terms energy: -159.130521 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -43.764 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: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -522.505748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.505748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.922515 (E_RNA) where: Base-Base interactions energy: -375.909 where: short stacking energy: -151.870 Base-Backbone interact. energy: 0.223 local terms energy: -154.235807 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -513.684305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.891369 (E_RNA) where: Base-Base interactions energy: -365.123 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.522 local terms energy: -154.246250 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -49.370 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: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -488.303394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.303394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.254102 (E_RNA) where: Base-Base interactions energy: -335.889 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.457 local terms energy: -155.907925 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -43.029 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -477.118334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.118334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.035511 (E_RNA) where: Base-Base interactions energy: -350.847 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.696 local terms energy: -133.493060 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -477.767795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.589982 (E_RNA) where: Base-Base interactions energy: -346.513 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.820 local terms energy: -137.256842 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -454.305426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.305426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.482760 (E_RNA) where: Base-Base interactions energy: -296.600 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.800 local terms energy: -165.082092 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -406.301772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.301772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.815865 (E_RNA) where: Base-Base interactions energy: -282.318 where: short stacking energy: -113.217 Base-Backbone interact. energy: -0.059 local terms energy: -127.439002 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -410.981226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.981226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.101021 (E_RNA) where: Base-Base interactions energy: -288.329 where: short stacking energy: -122.940 Base-Backbone interact. energy: -0.396 local terms energy: -132.376313 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 10.120 (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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -356.208544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.208544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.565526 (E_RNA) where: Base-Base interactions energy: -250.884 where: short stacking energy: -93.725 Base-Backbone interact. energy: -1.681 local terms energy: -108.000310 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -22.704 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -546.534589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.194487 (E_RNA) where: Base-Base interactions energy: -384.237 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.158 local terms energy: -166.799178 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -522.229539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.229539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.073920 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.415 local terms energy: -157.627144 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 5.844 (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: 191 Temperature: 1.000000 Total energy: -533.865287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.865287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.195157 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.500 local terms energy: -153.679580 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -44.475 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: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -477.264772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.264772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.889738 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.668 local terms energy: -147.330450 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -465.438202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.438202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.190218 (E_RNA) where: Base-Base interactions energy: -339.065 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.259 local terms energy: -132.866647 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -39.566 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: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -483.036349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.036349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.402799 (E_RNA) where: Base-Base interactions energy: -334.220 where: short stacking energy: -151.955 Base-Backbone interact. energy: -1.199 local terms energy: -152.984057 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -44.571 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -444.528003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.528003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.139168 (E_RNA) where: Base-Base interactions energy: -313.875 where: short stacking energy: -138.704 Base-Backbone interact. energy: 0.315 local terms energy: -136.579402 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -41.187 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -442.950696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.950696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.222270 (E_RNA) where: Base-Base interactions energy: -311.182 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.364 local terms energy: -137.676672 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -46.393 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -394.862428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.862428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.986551 (E_RNA) where: Base-Base interactions energy: -272.327 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.441 local terms energy: -123.218263 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -358.376475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.376475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.218473 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.191 local terms energy: -108.208179 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -27.198 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: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -543.440871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733989 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.183 local terms energy: -173.051418 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 4.293 (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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -510.991114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.991114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.456122 (E_RNA) where: Base-Base interactions energy: -362.096 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.431 local terms energy: -154.929221 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -522.616122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.518337 (E_RNA) where: Base-Base interactions energy: -377.109 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.572 local terms energy: -150.837922 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -40.688 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: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -473.481117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.906114 (E_RNA) where: Base-Base interactions energy: -318.943 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.097 local terms energy: -158.866213 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -40.983 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: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -485.205335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.205335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.351942 (E_RNA) where: Base-Base interactions energy: -341.834 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.958 local terms energy: -148.559712 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -43.256 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -474.383862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.383862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.178234 (E_RNA) where: Base-Base interactions energy: -337.530 where: short stacking energy: -132.773 Base-Backbone interact. energy: -0.863 local terms energy: -139.785122 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -468.848159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.848159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.406346 (E_RNA) where: Base-Base interactions energy: -343.360 where: short stacking energy: -138.034 Base-Backbone interact. energy: -0.122 local terms energy: -131.924128 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -37.758 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -447.562033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.562033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.309629 (E_RNA) where: Base-Base interactions energy: -315.333 where: short stacking energy: -127.016 Base-Backbone interact. energy: -1.782 local terms energy: -136.194609 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -41.882 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -370.439935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.439935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.259425 (E_RNA) where: Base-Base interactions energy: -246.416 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.437 local terms energy: -124.406722 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -387.275205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.275205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.324669 (E_RNA) where: Base-Base interactions energy: -269.851 where: short stacking energy: -108.737 Base-Backbone interact. energy: -0.460 local terms energy: -122.013514 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -23.748 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: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -533.480788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.465915 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.132 local terms energy: -159.719069 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -523.509021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.509021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.907951 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.618 local terms energy: -153.980307 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -48.840 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -520.178772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.178772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.060894 (E_RNA) where: Base-Base interactions energy: -365.178 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.062 local terms energy: -159.820866 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -51.184 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -502.926108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.926108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.252563 (E_RNA) where: Base-Base interactions energy: -357.642 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.284 local terms energy: -151.326901 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -42.670 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -469.817997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.817997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.170953 (E_RNA) where: Base-Base interactions energy: -329.574 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.019 local terms energy: -144.577737 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -44.506 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -484.237961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.237961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.063264 (E_RNA) where: Base-Base interactions energy: -338.610 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.423 local terms energy: -152.030222 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -41.909 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: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -442.307812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.307812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.890094 (E_RNA) where: Base-Base interactions energy: -316.618 where: short stacking energy: -132.573 Base-Backbone interact. energy: 0.698 local terms energy: -133.969727 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -37.191 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -444.742410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.740919 (E_RNA) where: Base-Base interactions energy: -325.180 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.590 local terms energy: -124.971259 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -359.043883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.043883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.000322 (E_RNA) where: Base-Base interactions energy: -257.892 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.346 local terms energy: -105.763010 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -391.623210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.623210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.043880 (E_RNA) where: Base-Base interactions energy: -257.860 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.320 local terms energy: -134.864417 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -548.609291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.609291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006599 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -166.532 Base-Backbone interact. energy: 0.848 local terms energy: -161.480970 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -47.977 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: 194 Temperature: 0.950000 Total energy: -531.470940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.470940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.048046 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.230 local terms energy: -149.926559 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -44.190 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -518.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.040730 (E_RNA) where: Base-Base interactions energy: -357.398 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.383 local terms energy: -165.259973 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -510.849262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.849262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.808832 (E_RNA) where: Base-Base interactions energy: -361.722 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.117 local terms energy: -155.970246 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 6.960 (S_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: 194 Temperature: 1.100000 Total energy: -485.657324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.657324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.207122 (E_RNA) where: Base-Base interactions energy: -337.687 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.348 local terms energy: -154.172396 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -465.760946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.760946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.848831 (E_RNA) where: Base-Base interactions energy: -329.083 where: short stacking energy: -143.106 Base-Backbone interact. energy: -0.086 local terms energy: -143.680653 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -440.474940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.474940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.541610 (E_RNA) where: Base-Base interactions energy: -314.247 where: short stacking energy: -137.683 Base-Backbone interact. energy: -0.002 local terms energy: -133.292890 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -447.585772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.585772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.777933 (E_RNA) where: Base-Base interactions energy: -318.560 where: short stacking energy: -133.471 Base-Backbone interact. energy: 0.425 local terms energy: -137.642988 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 8.192 (S_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: -391.107254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.107254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.343468 (E_RNA) where: Base-Base interactions energy: -259.606 where: short stacking energy: -102.536 Base-Backbone interact. energy: -1.229 local terms energy: -131.508771 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 1.236 (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: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -358.544091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.544091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.044126 (E_RNA) where: Base-Base interactions energy: -251.916 where: short stacking energy: -91.039 Base-Backbone interact. energy: 0.008 local terms energy: -110.135748 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 3.500 (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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -548.839921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.895383 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.020 local terms energy: -167.470331 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.130 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: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -529.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.858909 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.249 local terms energy: -162.498765 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -50.336 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -506.096395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.096395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.438366 (E_RNA) where: Base-Base interactions energy: -364.264 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.080 local terms energy: -150.093858 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -45.105 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -495.139521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.139521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.495249 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.327 local terms energy: -151.861166 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -491.558414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.558414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.418754 (E_RNA) where: Base-Base interactions energy: -357.215 where: short stacking energy: -146.601 Base-Backbone interact. energy: -1.184 local terms energy: -141.020106 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -454.241189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.241189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.304195 (E_RNA) where: Base-Base interactions energy: -308.650 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.676 local terms energy: -148.978399 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -37.152 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: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -446.458083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.458083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.001390 (E_RNA) where: Base-Base interactions energy: -313.964 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.006 local terms energy: -137.031809 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -37.900 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: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -381.211629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.211629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.144138 (E_RNA) where: Base-Base interactions energy: -260.427 where: short stacking energy: -100.717 Base-Backbone interact. energy: -0.743 local terms energy: -120.973725 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -444.794613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.794613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.430294 (E_RNA) where: Base-Base interactions energy: -308.288 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.048 local terms energy: -143.094491 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -39.370 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -363.241127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.241127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.929034 (E_RNA) where: Base-Base interactions energy: -240.659 where: short stacking energy: -108.024 Base-Backbone interact. energy: -0.426 local terms energy: -124.844092 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -30.932 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: 196 Temperature: 0.900000 Total energy: -550.343628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.900839 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.104 local terms energy: -169.596017 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -47.283 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -532.463759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.463759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.707154 (E_RNA) where: Base-Base interactions energy: -378.438 where: short stacking energy: -157.734 Base-Backbone interact. energy: 0.362 local terms energy: -162.630633 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -496.363229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.363229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052231 (E_RNA) where: Base-Base interactions energy: -352.668 where: short stacking energy: -147.146 Base-Backbone interact. energy: 0.128 local terms energy: -150.512393 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -42.943 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: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -526.027914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.027914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.726330 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.027 local terms energy: -154.412928 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.640 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: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -477.041352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.041352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.020929 (E_RNA) where: Base-Base interactions energy: -342.111 where: short stacking energy: -135.035 Base-Backbone interact. energy: -0.387 local terms energy: -140.523210 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -40.654 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -473.017507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.017507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.413532 (E_RNA) where: Base-Base interactions energy: -326.046 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.117 local terms energy: -152.250860 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -40.259 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -445.334345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.334345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.542480 (E_RNA) where: Base-Base interactions energy: -306.657 where: short stacking energy: -131.601 Base-Backbone interact. energy: -1.652 local terms energy: -145.233659 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 8.208 (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: 196 Temperature: 1.250000 Total energy: -387.359596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.359596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.781915 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.597 local terms energy: -126.926116 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -30.947 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: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -431.859907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.859907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.146045 (E_RNA) where: Base-Base interactions energy: -312.190 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.245 local terms energy: -122.710735 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -349.328345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.328345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.506496 (E_RNA) where: Base-Base interactions energy: -252.262 where: short stacking energy: -103.016 Base-Backbone interact. energy: 2.981 local terms energy: -103.225803 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -544.888519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.888519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524329 (E_RNA) where: Base-Base interactions energy: -388.201 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.055 local terms energy: -162.268304 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.348 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -523.143635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.143635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.660016 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.383 local terms energy: -154.228777 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -484.928179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.928179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698624 (E_RNA) where: Base-Base interactions energy: -342.967 where: short stacking energy: -137.194 Base-Backbone interact. energy: -1.245 local terms energy: -147.486331 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -42.467 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -499.885400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.885400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.685608 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -148.630 Base-Backbone interact. energy: 0.158 local terms energy: -152.721153 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -44.846 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: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -489.291210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.291210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.715142 (E_RNA) where: Base-Base interactions energy: -348.141 where: short stacking energy: -155.630 Base-Backbone interact. energy: 0.117 local terms energy: -148.691399 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -47.854 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: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -479.189334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.189334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.167586 (E_RNA) where: Base-Base interactions energy: -326.409 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.022 local terms energy: -160.736293 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -452.457671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.457671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.277767 (E_RNA) where: Base-Base interactions energy: -333.885 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.759 local terms energy: -124.633453 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -35.516 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: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -440.509568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.509568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.823894 (E_RNA) where: Base-Base interactions energy: -305.646 where: short stacking energy: -130.399 Base-Backbone interact. energy: -0.415 local terms energy: -139.763219 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -365.758525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.758525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.183662 (E_RNA) where: Base-Base interactions energy: -264.164 where: short stacking energy: -106.163 Base-Backbone interact. energy: 4.136 local terms energy: -110.154915 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -24.555 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: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -349.730508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.730508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.254834 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -95.288 Base-Backbone interact. energy: -1.375 local terms energy: -109.186860 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -540.661071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.661071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990946 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.061 local terms energy: -164.980911 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.122 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -533.680439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.680439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231497 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.544 local terms energy: -159.720232 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -45.621 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -536.067621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.067621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.268548 (E_RNA) where: Base-Base interactions energy: -380.397 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.658 local terms energy: -159.213486 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -511.470622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.470622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.521463 (E_RNA) where: Base-Base interactions energy: -371.125 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.340 local terms energy: -146.056859 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -46.865 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -474.978742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.978742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.845564 (E_RNA) where: Base-Base interactions energy: -338.618 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.248 local terms energy: -138.979319 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -476.943420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.943420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.629597 (E_RNA) where: Base-Base interactions energy: -345.545 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.648 local terms energy: -137.436069 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -41.660 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -417.423821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.423821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.370731 (E_RNA) where: Base-Base interactions energy: -298.070 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.332 local terms energy: -125.968500 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -380.550939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.550939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.686688 (E_RNA) where: Base-Base interactions energy: -252.929 where: short stacking energy: -109.072 Base-Backbone interact. energy: -0.149 local terms energy: -129.608971 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -366.967324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.967324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.264235 (E_RNA) where: Base-Base interactions energy: -250.215 where: short stacking energy: -101.111 Base-Backbone interact. energy: 0.528 local terms energy: -119.577009 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -380.859251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.859251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.757396 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -105.491 Base-Backbone interact. energy: -0.120 local terms energy: -126.270716 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -545.551626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.551626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479526 (E_RNA) where: Base-Base interactions energy: -380.373 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.155 local terms energy: -169.951153 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -46.173 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -526.315151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.315151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235465 (E_RNA) where: Base-Base interactions energy: -374.391 where: short stacking energy: -149.031 Base-Backbone interact. energy: -1.151 local terms energy: -154.693402 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -513.583182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.583182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.038981 (E_RNA) where: Base-Base interactions energy: -373.965 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.037 local terms energy: -146.036465 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -46.440 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -476.455800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.455800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.515649 (E_RNA) where: Base-Base interactions energy: -335.635 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.009 local terms energy: -144.871902 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -518.012954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.012954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.628510 (E_RNA) where: Base-Base interactions energy: -369.991 where: short stacking energy: -148.717 Base-Backbone interact. energy: -1.536 local terms energy: -152.101799 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -466.236383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.236383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.907981 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -142.992 Base-Backbone interact. energy: 0.300 local terms energy: -149.561012 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -428.495786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.495786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.754666 (E_RNA) where: Base-Base interactions energy: -303.577 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.751 local terms energy: -126.426674 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -34.738 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: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -428.396695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.396695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.349433 (E_RNA) where: Base-Base interactions energy: -297.734 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.794 local terms energy: -136.821885 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -35.686 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: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -383.869227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.869227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.978567 (E_RNA) where: Base-Base interactions energy: -275.226 where: short stacking energy: -111.108 Base-Backbone interact. energy: -0.914 local terms energy: -108.838510 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -342.788260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.788260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.739684 (E_RNA) where: Base-Base interactions energy: -238.711 where: short stacking energy: -101.623 Base-Backbone interact. energy: 0.022 local terms energy: -108.050453 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -22.659 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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -536.469248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.469248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.838794 (E_RNA) where: Base-Base interactions energy: -371.164 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.409 local terms energy: -169.265821 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.791 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -535.965491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.965491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463482 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.712 local terms energy: -165.679757 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -47.703 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -516.400623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.276174 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.301 local terms energy: -145.908488 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -473.004768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.004768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.143425 (E_RNA) where: Base-Base interactions energy: -338.750 where: short stacking energy: -137.763 Base-Backbone interact. energy: -0.244 local terms energy: -143.149426 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 9.139 (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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -500.421865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.421865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481928 (E_RNA) where: Base-Base interactions energy: -358.020 where: short stacking energy: -143.484 Base-Backbone interact. energy: 0.700 local terms energy: -148.162110 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -495.943797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.943797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.943822 (E_RNA) where: Base-Base interactions energy: -347.556 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.774 local terms energy: -152.613789 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -44.592 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -455.585946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.585946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.947815 (E_RNA) where: Base-Base interactions energy: -326.517 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.645 local terms energy: -134.785217 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -39.637 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -409.250544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.250544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.909821 (E_RNA) where: Base-Base interactions energy: -290.405 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.038 local terms energy: -121.466846 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -34.250 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: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -389.334842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.334842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.100251 (E_RNA) where: Base-Base interactions energy: -257.820 where: short stacking energy: -100.311 Base-Backbone interact. energy: 0.254 local terms energy: -135.534196 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -27.594 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: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -361.189475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.189475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.992072 (E_RNA) where: Base-Base interactions energy: -260.019 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.903 local terms energy: -102.070921 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -538.241470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.241470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.152482 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.013 local terms energy: -165.946322 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -49.491 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -532.697337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.697337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.372497 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -161.012 Base-Backbone interact. energy: 0.130 local terms energy: -158.634006 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -46.609 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: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -512.974078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.974078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.052784 (E_RNA) where: Base-Base interactions energy: -361.432 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.824 local terms energy: -156.796453 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -497.325591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.325591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.851677 (E_RNA) where: Base-Base interactions energy: -340.299 where: short stacking energy: -140.740 Base-Backbone interact. energy: -0.477 local terms energy: -162.075942 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -43.302 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: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -477.335401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.939348 (E_RNA) where: Base-Base interactions energy: -358.218 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.294 local terms energy: -125.427913 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -457.548055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.548055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.790829 (E_RNA) where: Base-Base interactions energy: -327.383 where: short stacking energy: -129.387 Base-Backbone interact. energy: 0.813 local terms energy: -135.221503 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -457.240176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.240176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.862650 (E_RNA) where: Base-Base interactions energy: -318.029 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.058 local terms energy: -143.775147 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.035 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -399.072045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.072045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.774360 (E_RNA) where: Base-Base interactions energy: -263.798 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.234 local terms energy: -136.742032 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 1.702 (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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -409.647518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.647518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.610003 (E_RNA) where: Base-Base interactions energy: -267.913 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.022 local terms energy: -143.674550 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -39.240 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -355.791400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.791400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.445172 (E_RNA) where: Base-Base interactions energy: -248.634 where: short stacking energy: -93.501 Base-Backbone interact. energy: -1.219 local terms energy: -108.592076 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -540.386330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.271145 (E_RNA) where: Base-Base interactions energy: -378.324 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.144 local terms energy: -166.803081 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.810 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: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -524.186407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.091951 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.063 local terms energy: -165.475131 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -51.058 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: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -515.773889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.773889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.662054 (E_RNA) where: Base-Base interactions energy: -355.410 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.195 local terms energy: -166.057422 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -48.178 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: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -489.422537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.422537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701932 (E_RNA) where: Base-Base interactions energy: -345.667 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.199 local terms energy: -148.836259 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -46.853 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -490.122453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.122453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.218330 (E_RNA) where: Base-Base interactions energy: -344.412 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.047 local terms energy: -152.758843 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -463.172085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.172085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.530808 (E_RNA) where: Base-Base interactions energy: -322.028 where: short stacking energy: -130.746 Base-Backbone interact. energy: -1.670 local terms energy: -142.833218 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -43.848 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -456.981360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.981360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.694819 (E_RNA) where: Base-Base interactions energy: -321.158 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.115 local terms energy: -143.421418 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -406.792777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.792777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.483448 (E_RNA) where: Base-Base interactions energy: -284.536 where: short stacking energy: -111.864 Base-Backbone interact. energy: -0.117 local terms energy: -123.830835 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -29.892 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -427.780858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.780858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.044900 (E_RNA) where: Base-Base interactions energy: -307.337 where: short stacking energy: -125.928 Base-Backbone interact. energy: -1.320 local terms energy: -124.387473 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 5.264 (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: 202 Temperature: 1.350000 Total energy: -340.360157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.360157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.051648 (E_RNA) where: Base-Base interactions energy: -237.637 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.719 local terms energy: -106.695863 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -531.914384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.914384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.648330 (E_RNA) where: Base-Base interactions energy: -371.814 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.228 local terms energy: -166.606010 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -43.335 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -526.925763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.622496 (E_RNA) where: Base-Base interactions energy: -370.315 where: short stacking energy: -154.794 Base-Backbone interact. energy: -1.149 local terms energy: -160.158884 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -517.108298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.108298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.583987 (E_RNA) where: Base-Base interactions energy: -367.955 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.148 local terms energy: -155.480620 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -492.735190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.735190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.438901 (E_RNA) where: Base-Base interactions energy: -347.900 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.875 local terms energy: -150.663587 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 6.704 (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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -483.238256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.238256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.288944 (E_RNA) where: Base-Base interactions energy: -335.277 where: short stacking energy: -126.481 Base-Backbone interact. energy: -0.796 local terms energy: -152.216235 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -492.681173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.681173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222999 (E_RNA) where: Base-Base interactions energy: -344.276 where: short stacking energy: -149.733 Base-Backbone interact. energy: 1.177 local terms energy: -155.123842 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -41.430 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: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -458.622063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.622063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.328557 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.019 local terms energy: -134.011322 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -431.440308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.440308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.224919 (E_RNA) where: Base-Base interactions energy: -304.147 where: short stacking energy: -118.390 Base-Backbone interact. energy: -1.508 local terms energy: -131.569709 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.664 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -402.607456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.607456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.472705 (E_RNA) where: Base-Base interactions energy: -277.131 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.313 local terms energy: -128.028240 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 2.865 (S_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: 203 Temperature: 1.350000 Total energy: -340.067881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.067881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.393568 (E_RNA) where: Base-Base interactions energy: -242.814 where: short stacking energy: -95.501 Base-Backbone interact. energy: -0.978 local terms energy: -101.601426 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -550.738109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.738109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.449053 (E_RNA) where: Base-Base interactions energy: -387.111 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.489 local terms energy: -167.849826 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -530.491931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.491931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.445287 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -148.355 Base-Backbone interact. energy: -1.256 local terms energy: -156.824120 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -45.895 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -501.707898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.707898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.070983 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.549 local terms energy: -158.385034 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 5.363 (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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -492.664268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.664268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.771902 (E_RNA) where: Base-Base interactions energy: -341.388 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.498 local terms energy: -156.885428 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.700 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -509.016771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.016771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622541 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.837 local terms energy: -158.639252 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -451.789555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.789555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937629 (E_RNA) where: Base-Base interactions energy: -316.292 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.216 local terms energy: -140.429619 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -35.439 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -459.664552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.664552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.450120 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -136.951 Base-Backbone interact. energy: 1.493 local terms energy: -149.151934 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -427.012245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.012245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.981320 (E_RNA) where: Base-Base interactions energy: -311.692 where: short stacking energy: -123.688 Base-Backbone interact. energy: -0.899 local terms energy: -119.389764 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 4.969 (S_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: 204 Temperature: 1.300000 Total energy: -383.581388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.581388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.890779 (E_RNA) where: Base-Base interactions energy: -264.380 where: short stacking energy: -112.408 Base-Backbone interact. energy: -3.362 local terms energy: -119.148524 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -29.752 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -343.120734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.120734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.759851 (E_RNA) where: Base-Base interactions energy: -238.745 where: short stacking energy: -101.432 Base-Backbone interact. energy: 0.348 local terms energy: -112.362964 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -12.586 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -538.101640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.101640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.522194 (E_RNA) where: Base-Base interactions energy: -387.382 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.676 local terms energy: -156.464538 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -535.569386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.569386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.850331 (E_RNA) where: Base-Base interactions energy: -384.477 where: short stacking energy: -153.983 Base-Backbone interact. energy: -1.154 local terms energy: -155.219167 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -44.103 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: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -485.920888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.920888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913998 (E_RNA) where: Base-Base interactions energy: -338.321 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.101 local terms energy: -151.492193 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -40.970 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: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -470.987514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.987514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.887147 (E_RNA) where: Base-Base interactions energy: -332.262 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.637 local terms energy: -141.988090 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -480.558751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.558751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705227 (E_RNA) where: Base-Base interactions energy: -336.449 where: short stacking energy: -135.100 Base-Backbone interact. energy: -0.006 local terms energy: -151.250513 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -41.783 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -447.009268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.009268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.595303 (E_RNA) where: Base-Base interactions energy: -318.602 where: short stacking energy: -140.819 Base-Backbone interact. energy: -0.416 local terms energy: -135.577413 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -459.720771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.720771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.240072 (E_RNA) where: Base-Base interactions energy: -325.062 where: short stacking energy: -137.089 Base-Backbone interact. energy: -0.848 local terms energy: -141.329478 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -40.917 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -439.245203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.245203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.249595 (E_RNA) where: Base-Base interactions energy: -315.065 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.953 local terms energy: -128.232025 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -37.425 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -396.982311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.982311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.834154 (E_RNA) where: Base-Base interactions energy: -269.309 where: short stacking energy: -104.024 Base-Backbone interact. energy: -1.435 local terms energy: -129.090423 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -360.533505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.533505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.724311 (E_RNA) where: Base-Base interactions energy: -245.266 where: short stacking energy: -103.034 Base-Backbone interact. energy: 0.320 local terms energy: -120.778086 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -22.237 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: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -540.161012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.161012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.794047 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -159.094 Base-Backbone interact. energy: 1.944 local terms energy: -162.867677 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -45.031 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -524.217553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.217553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.785277 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.104 local terms energy: -153.580458 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -493.481602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.481602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.307906 (E_RNA) where: Base-Base interactions energy: -336.593 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.123 local terms energy: -161.591939 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -484.705835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.705835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.206926 (E_RNA) where: Base-Base interactions energy: -346.390 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.755 local terms energy: -143.062128 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -45.841 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: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -464.867415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.867415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.602135 (E_RNA) where: Base-Base interactions energy: -329.665 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.378 local terms energy: -138.559950 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 3.735 (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: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -489.125603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.125603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.965651 (E_RNA) where: Base-Base interactions energy: -349.819 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.263 local terms energy: -142.884085 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -434.992281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.992281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.325954 (E_RNA) where: Base-Base interactions energy: -312.314 where: short stacking energy: -125.065 Base-Backbone interact. energy: -0.256 local terms energy: -126.755922 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -36.690 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: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -397.692577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.692577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.304491 (E_RNA) where: Base-Base interactions energy: -279.695 where: short stacking energy: -111.950 Base-Backbone interact. energy: 0.168 local terms energy: -121.776992 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -373.691777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.691777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.565985 (E_RNA) where: Base-Base interactions energy: -259.511 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.762 local terms energy: -115.292076 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -371.122858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.122858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.340704 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.179 local terms energy: -116.981927 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -544.782920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.105834 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.425 local terms energy: -157.017085 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -500.339900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.339900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.619415 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.263 local terms energy: -152.411455 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -48.046 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -517.883159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.883159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692833 (E_RNA) where: Base-Base interactions energy: -359.417 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.109 local terms energy: -164.166552 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 5.810 (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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -496.801971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.801971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.967826 (E_RNA) where: Base-Base interactions energy: -343.391 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.836 local terms energy: -159.740924 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -45.707 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -470.774615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.774615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.367149 (E_RNA) where: Base-Base interactions energy: -327.516 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.460 local terms energy: -148.391301 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -460.595898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.595898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.249132 (E_RNA) where: Base-Base interactions energy: -310.190 where: short stacking energy: -132.510 Base-Backbone interact. energy: -0.409 local terms energy: -153.650067 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -454.619033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.619033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.038248 (E_RNA) where: Base-Base interactions energy: -311.824 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.201 local terms energy: -148.012940 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -38.475 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -396.667603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.667603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.535491 (E_RNA) where: Base-Base interactions energy: -270.548 where: short stacking energy: -117.306 Base-Backbone interact. energy: 1.534 local terms energy: -129.521682 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 1.868 (S_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: -356.200475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.200475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.896218 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.828 local terms energy: -101.489112 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -20.454 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -336.558613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.558613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.953614 (E_RNA) where: Base-Base interactions energy: -247.573 where: short stacking energy: -92.799 Base-Backbone interact. energy: -0.939 local terms energy: -91.441575 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -534.796036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.796036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.147841 (E_RNA) where: Base-Base interactions energy: -372.172 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.083 local terms energy: -168.892388 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -517.156247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.156247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108449 (E_RNA) where: Base-Base interactions energy: -360.857 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.054 local terms energy: -162.197055 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -46.232 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -514.517616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120864 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.110 local terms energy: -156.005535 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -473.295471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.295471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.707639 (E_RNA) where: Base-Base interactions energy: -335.450 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.036 local terms energy: -143.221091 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -41.567 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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -497.532174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.532174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.099663 (E_RNA) where: Base-Base interactions energy: -355.261 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.503 local terms energy: -147.336144 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -48.784 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -459.254092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.254092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596725 (E_RNA) where: Base-Base interactions energy: -313.559 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.478 local terms energy: -153.559016 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 8.343 (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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -446.065834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.065834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.284892 (E_RNA) where: Base-Base interactions energy: -307.706 where: short stacking energy: -131.029 Base-Backbone interact. energy: 0.407 local terms energy: -147.986148 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 9.219 (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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -418.922643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.922643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.752070 (E_RNA) where: Base-Base interactions energy: -289.994 where: short stacking energy: -122.061 Base-Backbone interact. energy: 2.269 local terms energy: -134.027509 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -353.439523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.439523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.697848 (E_RNA) where: Base-Base interactions energy: -236.705 where: short stacking energy: -103.184 Base-Backbone interact. energy: -1.146 local terms energy: -117.846939 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 2.258 (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: 208 Temperature: 1.350000 Total energy: -354.750746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.750746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.273975 (E_RNA) where: Base-Base interactions energy: -256.819 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.003 local terms energy: -101.452376 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -540.535380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.535380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.331769 (E_RNA) where: Base-Base interactions energy: -381.942 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.132 local terms energy: -162.257023 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -520.125423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.125423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.431008 (E_RNA) where: Base-Base interactions energy: -369.616 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.026 local terms energy: -156.789069 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -499.865591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.865591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.403354 (E_RNA) where: Base-Base interactions energy: -348.627 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.162 local terms energy: -157.614051 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -43.672 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: 209 Temperature: 1.050000 Total energy: -487.033767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.033767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.591290 (E_RNA) where: Base-Base interactions energy: -344.634 where: short stacking energy: -148.980 Base-Backbone interact. energy: -0.001 local terms energy: -145.956145 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -45.844 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -462.614463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.614463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.781895 (E_RNA) where: Base-Base interactions energy: -321.322 where: short stacking energy: -146.408 Base-Backbone interact. energy: -0.457 local terms energy: -148.002090 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 7.167 (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: 209 Temperature: 1.150000 Total energy: -447.610947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.610947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.666317 (E_RNA) where: Base-Base interactions energy: -308.842 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.043 local terms energy: -143.781236 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -38.755 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -450.227970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.227970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.128390 (E_RNA) where: Base-Base interactions energy: -314.735 where: short stacking energy: -133.753 Base-Backbone interact. energy: -1.544 local terms energy: -135.849575 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -397.581093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.581093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.387661 (E_RNA) where: Base-Base interactions energy: -286.101 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.067 local terms energy: -117.219724 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -377.700281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.700281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.141104 (E_RNA) where: Base-Base interactions energy: -258.164 where: short stacking energy: -113.458 Base-Backbone interact. energy: -0.243 local terms energy: -124.734313 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -349.344945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.344945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.597289 (E_RNA) where: Base-Base interactions energy: -243.283 where: short stacking energy: -95.515 Base-Backbone interact. energy: -0.947 local terms energy: -106.366792 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -539.419236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.419236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.003560 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.114 local terms energy: -155.361155 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -46.089 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: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -525.567968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.567968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.416069 (E_RNA) where: Base-Base interactions energy: -367.866 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.055 local terms energy: -166.495123 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 8.848 (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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -506.911374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.911374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.777472 (E_RNA) where: Base-Base interactions energy: -355.125 where: short stacking energy: -153.677 Base-Backbone interact. energy: -1.180 local terms energy: -155.472095 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -37.803 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: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -507.528472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.528472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.567211 (E_RNA) where: Base-Base interactions energy: -347.783 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.067 local terms energy: -164.717178 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.605 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: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -472.064035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.064035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.501128 (E_RNA) where: Base-Base interactions energy: -327.209 where: short stacking energy: -129.415 Base-Backbone interact. energy: -1.027 local terms energy: -149.264666 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -41.620 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -449.198877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.198877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.066490 (E_RNA) where: Base-Base interactions energy: -309.015 where: short stacking energy: -132.656 Base-Backbone interact. energy: -1.181 local terms energy: -146.869913 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -450.348011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.348011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.736465 (E_RNA) where: Base-Base interactions energy: -328.110 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.597 local terms energy: -126.029242 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -378.380276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.380276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.551875 (E_RNA) where: Base-Base interactions energy: -267.618 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.642 local terms energy: -115.291758 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -15.916 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -375.430733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.430733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.863405 (E_RNA) where: Base-Base interactions energy: -262.780 where: short stacking energy: -104.781 Base-Backbone interact. energy: -0.610 local terms energy: -114.473306 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -363.210192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.210192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.062873 (E_RNA) where: Base-Base interactions energy: -249.875 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.409 local terms energy: -116.779440 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -538.339519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.339519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.913421 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.222 local terms energy: -160.876866 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -526.888394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.888394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442032 (E_RNA) where: Base-Base interactions energy: -372.345 where: short stacking energy: -153.530 Base-Backbone interact. energy: -2.120 local terms energy: -158.977465 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -49.991 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -520.116432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.187930 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.037 local terms energy: -164.672258 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -44.273 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -489.815009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.815009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.638713 (E_RNA) where: Base-Base interactions energy: -347.814 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.259 local terms energy: -148.565563 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -43.532 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -471.634948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.634948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.849609 (E_RNA) where: Base-Base interactions energy: -329.904 where: short stacking energy: -141.921 Base-Backbone interact. energy: -0.535 local terms energy: -148.410707 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -42.494 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: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -455.028164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.028164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.699032 (E_RNA) where: Base-Base interactions energy: -321.448 where: short stacking energy: -146.270 Base-Backbone interact. energy: 3.571 local terms energy: -145.821874 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 8.671 (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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -440.771395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.771395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.982380 (E_RNA) where: Base-Base interactions energy: -313.089 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.128 local terms energy: -133.764546 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -405.125511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.125511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.486361 (E_RNA) where: Base-Base interactions energy: -282.424 where: short stacking energy: -121.908 Base-Backbone interact. energy: 1.257 local terms energy: -125.319061 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -366.821991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.821991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985982 (E_RNA) where: Base-Base interactions energy: -260.100 where: short stacking energy: -107.601 Base-Backbone interact. energy: 1.952 local terms energy: -113.838029 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -20.931 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -373.641337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.641337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.335347 (E_RNA) where: Base-Base interactions energy: -252.204 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.667 local terms energy: -123.464120 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -539.174560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165549 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.173 local terms energy: -164.823187 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -50.172 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -522.025770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.386168 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.720 local terms energy: -149.199909 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -43.038 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: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -519.294849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.294849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.513157 (E_RNA) where: Base-Base interactions energy: -362.555 where: short stacking energy: -150.314 Base-Backbone interact. energy: 1.443 local terms energy: -161.402019 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -501.492454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.492454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.774225 (E_RNA) where: Base-Base interactions energy: -352.087 where: short stacking energy: -137.367 Base-Backbone interact. energy: -1.693 local terms energy: -150.993524 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -480.860728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.690804 (E_RNA) where: Base-Base interactions energy: -336.548 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.311 local terms energy: -147.832516 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -41.808 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: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -474.319751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.319751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.866882 (E_RNA) where: Base-Base interactions energy: -330.505 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.477 local terms energy: -148.884658 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -414.431124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.431124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.674294 (E_RNA) where: Base-Base interactions energy: -294.051 where: short stacking energy: -129.576 Base-Backbone interact. energy: -0.455 local terms energy: -123.169215 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -442.278880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.278880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.991945 (E_RNA) where: Base-Base interactions energy: -305.288 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.109 local terms energy: -141.595248 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -404.272722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.272722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.081388 (E_RNA) where: Base-Base interactions energy: -289.276 where: short stacking energy: -123.021 Base-Backbone interact. energy: -0.205 local terms energy: -117.600516 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -31.274 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -381.213565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.213565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.281818 (E_RNA) where: Base-Base interactions energy: -258.701 where: short stacking energy: -113.217 Base-Backbone interact. energy: 0.291 local terms energy: -127.871457 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -538.306839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.306839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046143 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.261 local terms energy: -164.313571 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -43.459 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -529.054920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.054920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977449 (E_RNA) where: Base-Base interactions energy: -365.705 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.019 local terms energy: -168.252753 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -41.297 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: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -503.373458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.373458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995790 (E_RNA) where: Base-Base interactions energy: -364.759 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.089 local terms energy: -147.148356 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 8.622 (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: 213 Temperature: 1.050000 Total energy: -509.232127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.041942 (E_RNA) where: Base-Base interactions energy: -372.618 where: short stacking energy: -155.925 Base-Backbone interact. energy: 3.704 local terms energy: -147.128265 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -43.561 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -472.778395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.778395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.902369 (E_RNA) where: Base-Base interactions energy: -333.488 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.127 local terms energy: -147.287423 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -438.505042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.505042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.840013 (E_RNA) where: Base-Base interactions energy: -300.328 where: short stacking energy: -130.051 Base-Backbone interact. energy: -1.127 local terms energy: -139.384456 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 2.335 (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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -447.838519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.838519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.892773 (E_RNA) where: Base-Base interactions energy: -303.390 where: short stacking energy: -112.719 Base-Backbone interact. energy: -1.539 local terms energy: -148.963958 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -39.423 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -425.691289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.691289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.802527 (E_RNA) where: Base-Base interactions energy: -290.624 where: short stacking energy: -138.936 Base-Backbone interact. energy: -1.079 local terms energy: -136.098644 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -432.027779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.027779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.832125 (E_RNA) where: Base-Base interactions energy: -312.849 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.016 local terms energy: -125.966778 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -37.945 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -362.803039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.803039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.226336 (E_RNA) where: Base-Base interactions energy: -254.196 where: short stacking energy: -106.253 Base-Backbone interact. energy: 1.494 local terms energy: -114.523692 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -538.635284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.635284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306850 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.492 local terms energy: -167.524231 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -51.802 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: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -533.437522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.437522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.916346 (E_RNA) where: Base-Base interactions energy: -372.979 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.390 local terms energy: -167.546926 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -512.914842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.914842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.275436 (E_RNA) where: Base-Base interactions energy: -363.188 where: short stacking energy: -152.618 Base-Backbone interact. energy: 0.886 local terms energy: -156.973817 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -44.813 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -500.519374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.519374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.885950 (E_RNA) where: Base-Base interactions energy: -348.404 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.007 local terms energy: -156.475265 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -468.402746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.402746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.241883 (E_RNA) where: Base-Base interactions energy: -315.627 where: short stacking energy: -132.881 Base-Backbone interact. energy: 0.218 local terms energy: -158.832883 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -446.668527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.668527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.135798 (E_RNA) where: Base-Base interactions energy: -314.885 where: short stacking energy: -146.372 Base-Backbone interact. energy: 2.124 local terms energy: -136.374888 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -37.608 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: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -450.210744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.210744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.412648 (E_RNA) where: Base-Base interactions energy: -325.970 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.453 local terms energy: -129.990240 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -411.437592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.437592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.978100 (E_RNA) where: Base-Base interactions energy: -284.033 where: short stacking energy: -122.790 Base-Backbone interact. energy: -1.147 local terms energy: -130.798775 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -378.502960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.502960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.624908 (E_RNA) where: Base-Base interactions energy: -277.231 where: short stacking energy: -109.494 Base-Backbone interact. energy: -0.661 local terms energy: -103.732989 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -24.179 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: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -369.598006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.598006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.461280 (E_RNA) where: Base-Base interactions energy: -255.758 where: short stacking energy: -104.159 Base-Backbone interact. energy: -0.441 local terms energy: -116.261767 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 2.863 (S_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: 215 Temperature: 0.900000 Total energy: -534.532937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.532937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965240 (E_RNA) where: Base-Base interactions energy: -373.331 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.243 local terms energy: -166.391189 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 5.432 (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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -523.333510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.333510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.885042 (E_RNA) where: Base-Base interactions energy: -374.629 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.234 local terms energy: -154.022043 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -46.496 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -515.009530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.009530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.334253 (E_RNA) where: Base-Base interactions energy: -368.572 where: short stacking energy: -151.605 Base-Backbone interact. energy: 0.970 local terms energy: -154.731600 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -503.943521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.943521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.139827 (E_RNA) where: Base-Base interactions energy: -357.827 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.389 local terms energy: -149.923243 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -44.568 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: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -478.809321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.475259 (E_RNA) where: Base-Base interactions energy: -332.285 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.116 local terms energy: -154.073825 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -433.871954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.871954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.435007 (E_RNA) where: Base-Base interactions energy: -300.906 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.865 local terms energy: -134.663891 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -36.022 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: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -438.062679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.062679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.292146 (E_RNA) where: Base-Base interactions energy: -309.667 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.384 local terms energy: -135.240666 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -35.974 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -410.160632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.160632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.471966 (E_RNA) where: Base-Base interactions energy: -286.232 where: short stacking energy: -120.683 Base-Backbone interact. energy: -2.117 local terms energy: -123.122189 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 1.311 (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: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -377.935811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.935811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.663869 (E_RNA) where: Base-Base interactions energy: -271.715 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.931 local terms energy: -107.017843 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -346.646220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.646220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.188074 (E_RNA) where: Base-Base interactions energy: -247.468 where: short stacking energy: -92.838 Base-Backbone interact. energy: -0.551 local terms energy: -104.169155 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -18.520 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: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -545.241165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631183 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.073 local terms energy: -157.099194 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.969 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: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -531.784822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.784822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.393133 (E_RNA) where: Base-Base interactions energy: -370.443 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.495 local terms energy: -167.455316 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.019 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -520.023519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.023519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.952286 (E_RNA) where: Base-Base interactions energy: -368.422 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.551 local terms energy: -154.979300 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -47.504 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -506.964877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.964877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586881 (E_RNA) where: Base-Base interactions energy: -352.322 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.442 local terms energy: -157.822844 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -43.765 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: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -446.115392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.115392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.919205 (E_RNA) where: Base-Base interactions energy: -309.603 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.461 local terms energy: -138.854620 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -471.839740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.839740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613031 (E_RNA) where: Base-Base interactions energy: -330.320 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.027 local terms energy: -148.266715 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -40.675 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -435.245632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.245632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.512053 (E_RNA) where: Base-Base interactions energy: -310.733 where: short stacking energy: -132.531 Base-Backbone interact. energy: -0.957 local terms energy: -131.822393 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -395.471327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.471327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.338670 (E_RNA) where: Base-Base interactions energy: -274.993 where: short stacking energy: -123.324 Base-Backbone interact. energy: -0.204 local terms energy: -121.141735 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -344.512747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.512747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.023513 (E_RNA) where: Base-Base interactions energy: -244.915 where: short stacking energy: -92.331 Base-Backbone interact. energy: 3.378 local terms energy: -106.486578 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -372.521619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.521619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.272906 (E_RNA) where: Base-Base interactions energy: -254.495 where: short stacking energy: -102.844 Base-Backbone interact. energy: -0.258 local terms energy: -118.520115 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -22.751 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -533.210783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.210783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.470294 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.010 local terms energy: -159.320880 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -520.016755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.016755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.234640 (E_RNA) where: Base-Base interactions energy: -386.781 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.181 local terms energy: -140.272498 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -521.695672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.827002 (E_RNA) where: Base-Base interactions energy: -371.157 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.053 local terms energy: -153.616861 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -516.238575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.238575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.634704 (E_RNA) where: Base-Base interactions energy: -374.004 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.560 local terms energy: -148.070889 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -43.936 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -475.525627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.525627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.297481 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.128 local terms energy: -148.376247 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -480.801930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.801930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.119180 (E_RNA) where: Base-Base interactions energy: -335.719 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.054 local terms energy: -147.345648 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -398.619068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.619068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.887110 (E_RNA) where: Base-Base interactions energy: -272.000 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.088 local terms energy: -129.799706 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -411.286163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.286163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.908662 (E_RNA) where: Base-Base interactions energy: -282.021 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.717 local terms energy: -131.170350 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -344.224368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.224368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.742300 (E_RNA) where: Base-Base interactions energy: -235.830 where: short stacking energy: -93.773 Base-Backbone interact. energy: -0.091 local terms energy: -113.822094 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -395.858340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.858340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.310699 (E_RNA) where: Base-Base interactions energy: -268.738 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.996 local terms energy: -129.577511 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -36.754 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: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -535.996431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.164901 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.967 local terms energy: -167.337988 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -46.765 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -533.556033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.556033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163537 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.368 local terms energy: -157.374451 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -44.864 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -523.748224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.748224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600091 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.125 local terms energy: -160.602585 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -42.245 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: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -514.430517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.430517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.376556 (E_RNA) where: Base-Base interactions energy: -364.831 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.382 local terms energy: -155.163257 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -46.485 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -469.378991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.378991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.480094 (E_RNA) where: Base-Base interactions energy: -332.363 where: short stacking energy: -132.175 Base-Backbone interact. energy: -0.253 local terms energy: -146.863405 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 10.101 (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: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -444.944607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.944607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.713590 (E_RNA) where: Base-Base interactions energy: -312.549 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.392 local terms energy: -134.773167 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -36.520 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -405.475029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.475029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.493829 (E_RNA) where: Base-Base interactions energy: -287.364 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.330 local terms energy: -119.799318 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -427.765728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.765728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.687911 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.670 local terms energy: -128.039098 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -379.303853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.303853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.245525 (E_RNA) where: Base-Base interactions energy: -270.706 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.709 local terms energy: -112.830935 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -31.056 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -350.071922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.071922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.611746 (E_RNA) where: Base-Base interactions energy: -225.825 where: short stacking energy: -94.873 Base-Backbone interact. energy: -0.821 local terms energy: -128.965601 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -28.621 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -521.181928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.160551 (E_RNA) where: Base-Base interactions energy: -368.418 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.594 local terms energy: -158.148156 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -46.374 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -538.085491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.085491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.121271 (E_RNA) where: Base-Base interactions energy: -379.986 where: short stacking energy: -155.279 Base-Backbone interact. energy: -1.265 local terms energy: -160.869948 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -531.309242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.309242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.852052 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.491 local terms energy: -157.572600 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -48.200 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: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -511.616829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.616829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.317463 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -166.348 Base-Backbone interact. energy: 0.556 local terms energy: -148.688898 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -450.625257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.625257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.683931 (E_RNA) where: Base-Base interactions energy: -327.428 where: short stacking energy: -128.954 Base-Backbone interact. energy: -1.490 local terms energy: -129.765942 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -458.884010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.884010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.085276 (E_RNA) where: Base-Base interactions energy: -321.224 where: short stacking energy: -141.642 Base-Backbone interact. energy: 0.897 local terms energy: -139.757648 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -393.293565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.293565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.147995 (E_RNA) where: Base-Base interactions energy: -276.488 where: short stacking energy: -116.138 Base-Backbone interact. energy: -0.454 local terms energy: -119.205760 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -28.758 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -383.605441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.605441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.228944 (E_RNA) where: Base-Base interactions energy: -268.246 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.495 local terms energy: -127.487554 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -387.496082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.496082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071599 (E_RNA) where: Base-Base interactions energy: -274.693 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.466 local terms energy: -112.912309 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -339.792339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.792339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.419713 (E_RNA) where: Base-Base interactions energy: -238.466 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.324 local terms energy: -109.629540 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 8.627 (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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -545.550830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.550830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.849101 (E_RNA) where: Base-Base interactions energy: -381.302 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.875 local terms energy: -169.671447 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.532 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -522.045254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.045254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.910707 (E_RNA) where: Base-Base interactions energy: -375.604 where: short stacking energy: -156.731 Base-Backbone interact. energy: 2.847 local terms energy: -155.153729 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -53.217 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -535.605727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.605727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477448 (E_RNA) where: Base-Base interactions energy: -364.509 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.243 local terms energy: -176.724938 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 5.872 (S_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: 220 Temperature: 1.050000 Total energy: -513.877483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.877483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.236945 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.159 local terms energy: -153.209887 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -46.821 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -440.207494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.207494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.413013 (E_RNA) where: Base-Base interactions energy: -316.775 where: short stacking energy: -122.129 Base-Backbone interact. energy: -0.404 local terms energy: -126.233364 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -454.609873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.609873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.665981 (E_RNA) where: Base-Base interactions energy: -322.212 where: short stacking energy: -138.464 Base-Backbone interact. energy: 0.711 local terms energy: -139.164415 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -35.939 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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -415.283438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.283438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.444561 (E_RNA) where: Base-Base interactions energy: -281.755 where: short stacking energy: -123.732 Base-Backbone interact. energy: -1.106 local terms energy: -136.583823 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -395.494569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.598914 (E_RNA) where: Base-Base interactions energy: -281.457 where: short stacking energy: -110.894 Base-Backbone interact. energy: 0.845 local terms energy: -119.986824 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -377.468660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.468660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.018747 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.965 local terms energy: -112.597471 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -19.680 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: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -335.873224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.873224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.519123 (E_RNA) where: Base-Base interactions energy: -232.392 where: short stacking energy: -89.638 Base-Backbone interact. energy: -2.292 local terms energy: -105.835234 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -26.253 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: 221 Temperature: 0.900000 Total energy: -546.021346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.471072 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.435 local terms energy: -179.492061 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -44.568 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -533.425740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.425740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.807340 (E_RNA) where: Base-Base interactions energy: -375.780 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.356 local terms energy: -163.671914 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -45.919 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: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -519.725283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997448 (E_RNA) where: Base-Base interactions energy: -368.401 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.106 local terms energy: -158.490556 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -47.111 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -479.979154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.979154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.711754 (E_RNA) where: Base-Base interactions energy: -345.501 where: short stacking energy: -139.113 Base-Backbone interact. energy: -0.780 local terms energy: -137.430493 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -499.627730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.627730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.167215 (E_RNA) where: Base-Base interactions energy: -352.397 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.002 local terms energy: -151.767749 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -447.322974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.322974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.936489 (E_RNA) where: Base-Base interactions energy: -315.750 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.623 local terms energy: -132.563677 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -39.474 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -419.971313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.971313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.530363 (E_RNA) where: Base-Base interactions energy: -289.543 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.319 local terms energy: -134.667667 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -32.512 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: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -427.021886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.021886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.620079 (E_RNA) where: Base-Base interactions energy: -316.842 where: short stacking energy: -128.109 Base-Backbone interact. energy: -1.101 local terms energy: -115.677078 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -34.683 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -398.479090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.479090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.685815 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.862 local terms energy: -130.864597 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -336.811812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.811812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.816023 (E_RNA) where: Base-Base interactions energy: -237.014 where: short stacking energy: -97.056 Base-Backbone interact. energy: -1.004 local terms energy: -103.798387 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -18.614 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -536.136380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.136380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.251518 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.264 local terms energy: -164.423714 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -45.596 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -535.180732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.180732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.435400 (E_RNA) where: Base-Base interactions energy: -377.623 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.549 local terms energy: -164.263594 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.081 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -515.913076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.913076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653338 (E_RNA) where: Base-Base interactions energy: -355.529 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.720 local terms energy: -165.404687 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -453.975071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.975071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.472303 (E_RNA) where: Base-Base interactions energy: -326.006 where: short stacking energy: -129.440 Base-Backbone interact. energy: -0.190 local terms energy: -130.276538 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -39.309 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -469.567376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.567376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.487130 (E_RNA) where: Base-Base interactions energy: -330.131 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.227 local terms energy: -144.129884 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -38.055 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: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -425.708033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.708033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.309614 (E_RNA) where: Base-Base interactions energy: -284.367 where: short stacking energy: -116.278 Base-Backbone interact. energy: -1.265 local terms energy: -142.677956 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -37.724 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -448.592119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.592119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.703660 (E_RNA) where: Base-Base interactions energy: -310.766 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.739 local terms energy: -144.198568 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -38.949 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -412.555867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.555867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.375326 (E_RNA) where: Base-Base interactions energy: -287.961 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.585 local terms energy: -131.829858 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -34.600 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -411.051571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.051571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.404064 (E_RNA) where: Base-Base interactions energy: -280.303 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.327 local terms energy: -137.773763 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -30.921 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: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -359.817402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.636866 (E_RNA) where: Base-Base interactions energy: -248.811 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.049 local terms energy: -114.777041 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -22.664 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -538.958598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.958598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.701543 (E_RNA) where: Base-Base interactions energy: -377.313 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.221 local terms energy: -168.168028 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -531.467969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.467969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.485645 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.101 local terms energy: -168.399825 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -511.000701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.000701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.860064 (E_RNA) where: Base-Base interactions energy: -362.570 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.206 local terms energy: -155.084681 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 6.859 (S_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: 223 Temperature: 1.050000 Total energy: -513.619324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.619324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916459 (E_RNA) where: Base-Base interactions energy: -353.393 where: short stacking energy: -159.899 Base-Backbone interact. energy: 0.849 local terms energy: -167.372306 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -49.608 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -448.378463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.378463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.610173 (E_RNA) where: Base-Base interactions energy: -309.483 where: short stacking energy: -134.441 Base-Backbone interact. energy: -0.405 local terms energy: -139.722022 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -439.200897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.200897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.986470 (E_RNA) where: Base-Base interactions energy: -310.548 where: short stacking energy: -134.270 Base-Backbone interact. energy: -1.172 local terms energy: -136.266288 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -418.207329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.207329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.013319 (E_RNA) where: Base-Base interactions energy: -287.715 where: short stacking energy: -118.014 Base-Backbone interact. energy: -0.250 local terms energy: -131.047967 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -421.383609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.383609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.487297 (E_RNA) where: Base-Base interactions energy: -304.851 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.298 local terms energy: -117.338306 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 1.104 (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: 223 Temperature: 1.300000 Total energy: -399.769106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.769106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.729465 (E_RNA) where: Base-Base interactions energy: -296.139 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.339 local terms energy: -104.251640 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.960 (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: 223 Temperature: 1.350000 Total energy: -351.600042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.600042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.180479 (E_RNA) where: Base-Base interactions energy: -251.566 where: short stacking energy: -95.255 Base-Backbone interact. energy: -1.661 local terms energy: -101.953461 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -536.412969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.412969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.916822 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.911 local terms energy: -162.069483 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 4.504 (S_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: 224 Temperature: 0.950000 Total energy: -536.943618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.943618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.927685 (E_RNA) where: Base-Base interactions energy: -378.965 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.148 local terms energy: -161.814800 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 3.984 (S_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: 224 Temperature: 1.000000 Total energy: -523.725415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.725415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.682186 (E_RNA) where: Base-Base interactions energy: -376.013 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.158 local terms energy: -154.511112 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -46.528 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: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -502.698597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.698597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.513589 (E_RNA) where: Base-Base interactions energy: -366.627 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.715 local terms energy: -140.171467 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -471.842131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.842131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.170027 (E_RNA) where: Base-Base interactions energy: -328.839 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.828 local terms energy: -147.503043 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -459.810076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.958825 (E_RNA) where: Base-Base interactions energy: -320.963 where: short stacking energy: -144.228 Base-Backbone interact. energy: -1.289 local terms energy: -143.706837 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -444.490882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.490882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.704885 (E_RNA) where: Base-Base interactions energy: -310.530 where: short stacking energy: -130.274 Base-Backbone interact. energy: -0.432 local terms energy: -138.742930 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -424.132411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.132411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.686407 (E_RNA) where: Base-Base interactions energy: -294.484 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.647 local terms energy: -130.555759 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 1.554 (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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -427.210510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.210510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.908617 (E_RNA) where: Base-Base interactions energy: -308.256 where: short stacking energy: -130.311 Base-Backbone interact. energy: -0.059 local terms energy: -123.592817 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -36.047 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -365.122721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.122721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.006795 (E_RNA) where: Base-Base interactions energy: -265.283 where: short stacking energy: -110.164 Base-Backbone interact. energy: -0.397 local terms energy: -103.326677 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -535.386804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.386804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.076095 (E_RNA) where: Base-Base interactions energy: -371.957 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.240 local terms energy: -166.878138 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -45.503 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: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -538.764993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.955164 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.664 local terms energy: -160.476883 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.436 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -519.519227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.519227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.356452 (E_RNA) where: Base-Base interactions energy: -368.622 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.900 local terms energy: -157.834555 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -47.620 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -497.069437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.069437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302809 (E_RNA) where: Base-Base interactions energy: -349.199 where: short stacking energy: -135.129 Base-Backbone interact. energy: -1.193 local terms energy: -153.910763 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -37.706 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -495.125472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.125472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.847941 (E_RNA) where: Base-Base interactions energy: -346.900 where: short stacking energy: -138.551 Base-Backbone interact. energy: -1.047 local terms energy: -152.900326 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -468.518273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.518273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.729953 (E_RNA) where: Base-Base interactions energy: -329.091 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.500 local terms energy: -143.139698 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -444.472338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.472338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.861146 (E_RNA) where: Base-Base interactions energy: -317.236 where: short stacking energy: -132.584 Base-Backbone interact. energy: -0.341 local terms energy: -134.284195 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -42.120 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -437.614539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.614539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.837388 (E_RNA) where: Base-Base interactions energy: -305.112 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.562 local terms energy: -134.163468 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -40.200 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -394.608161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.608161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.613991 (E_RNA) where: Base-Base interactions energy: -262.372 where: short stacking energy: -88.539 Base-Backbone interact. energy: 0.460 local terms energy: -137.701888 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -347.731978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.731978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.628098 (E_RNA) where: Base-Base interactions energy: -243.661 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.442 local terms energy: -106.525122 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -21.486 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: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -550.453649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671713 (E_RNA) where: Base-Base interactions energy: -391.896 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.350 local terms energy: -165.425931 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 7.218 (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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -537.656084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.656084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.039314 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.703 local terms energy: -169.144714 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.053 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -517.629270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.629270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.199335 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.539 local terms energy: -144.446099 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -41.833 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -495.219096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.219096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.368219 (E_RNA) where: Base-Base interactions energy: -340.744 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.577 local terms energy: -160.047035 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -45.138 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -497.364891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.364891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541764 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.713 local terms energy: -138.227839 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -39.756 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -472.043040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.043040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.468168 (E_RNA) where: Base-Base interactions energy: -327.058 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.119 local terms energy: -150.291043 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -44.049 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: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -448.798527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.798527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.785829 (E_RNA) where: Base-Base interactions energy: -320.134 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.187 local terms energy: -132.465283 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -439.901945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.986285 (E_RNA) where: Base-Base interactions energy: -294.709 where: short stacking energy: -123.388 Base-Backbone interact. energy: 0.507 local terms energy: -150.784109 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -398.734300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.734300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.946735 (E_RNA) where: Base-Base interactions energy: -276.614 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.671 local terms energy: -127.662246 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -34.006 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -355.158283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.158283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.996983 (E_RNA) where: Base-Base interactions energy: -249.968 where: short stacking energy: -104.719 Base-Backbone interact. energy: 0.968 local terms energy: -109.997063 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -30.812 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -542.008883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.008883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697992 (E_RNA) where: Base-Base interactions energy: -384.230 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.166 local terms energy: -163.302773 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -47.711 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: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -534.506018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.506018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.392761 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -164.068 Base-Backbone interact. energy: -1.226 local terms energy: -162.661314 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -43.989 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -519.622537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.622537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.590732 (E_RNA) where: Base-Base interactions energy: -361.954 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.034 local terms energy: -162.603649 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 4.968 (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: 227 Temperature: 1.050000 Total energy: -501.299231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.299231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.437080 (E_RNA) where: Base-Base interactions energy: -347.943 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.048 local terms energy: -159.446020 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -486.471065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.471065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.225707 (E_RNA) where: Base-Base interactions energy: -330.241 where: short stacking energy: -147.563 Base-Backbone interact. energy: -0.016 local terms energy: -161.968936 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -45.384 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: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -481.336191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.336191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.252752 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.172 local terms energy: -152.644399 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -46.093 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: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -465.624342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.624342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.485834 (E_RNA) where: Base-Base interactions energy: -341.598 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.703 local terms energy: -127.184056 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -405.786314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.786314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.614484 (E_RNA) where: Base-Base interactions energy: -292.392 where: short stacking energy: -125.950 Base-Backbone interact. energy: -0.627 local terms energy: -114.595368 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -29.572 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: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -427.131808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.131808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.435804 (E_RNA) where: Base-Base interactions energy: -302.484 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.290 local terms energy: -131.662537 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -351.885770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.885770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.130705 (E_RNA) where: Base-Base interactions energy: -243.527 where: short stacking energy: -89.785 Base-Backbone interact. energy: 0.506 local terms energy: -111.109033 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -540.137891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.137891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.252376 (E_RNA) where: Base-Base interactions energy: -375.568 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.179 local terms energy: -170.505114 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.287 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: 228 Temperature: 0.950000 Total energy: -529.651834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.651834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015086 (E_RNA) where: Base-Base interactions energy: -370.884 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.196 local terms energy: -165.935530 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -44.911 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -509.893710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.893710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525975 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.057 local terms energy: -152.925444 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -44.064 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -515.682971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.682971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.655572 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.044 local terms energy: -164.512608 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -478.395385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.395385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.626489 (E_RNA) where: Base-Base interactions energy: -342.748 where: short stacking energy: -134.443 Base-Backbone interact. energy: -1.011 local terms energy: -142.867197 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -462.235580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.235580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.242930 (E_RNA) where: Base-Base interactions energy: -323.427 where: short stacking energy: -141.927 Base-Backbone interact. energy: 0.246 local terms energy: -145.062069 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -42.457 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -448.395224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.395224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.129836 (E_RNA) where: Base-Base interactions energy: -312.055 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.061 local terms energy: -144.013341 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -432.940114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.940114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.545099 (E_RNA) where: Base-Base interactions energy: -304.494 where: short stacking energy: -124.702 Base-Backbone interact. energy: -0.277 local terms energy: -133.773787 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -31.703 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -381.834908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.834908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.655150 (E_RNA) where: Base-Base interactions energy: -271.469 where: short stacking energy: -109.773 Base-Backbone interact. energy: -0.111 local terms energy: -113.075949 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -375.876171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.876171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.644023 (E_RNA) where: Base-Base interactions energy: -253.798 where: short stacking energy: -92.679 Base-Backbone interact. energy: -1.139 local terms energy: -123.707123 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 2.768 (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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -537.271324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.271324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.884495 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.220 local terms energy: -157.708307 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -46.659 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -526.582641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.582641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.876198 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.705 local terms energy: -154.849922 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 7.294 (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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -511.272619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.272619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.376427 (E_RNA) where: Base-Base interactions energy: -360.441 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.271 local terms energy: -155.663711 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -500.280815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.280815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.775640 (E_RNA) where: Base-Base interactions energy: -346.658 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.633 local terms energy: -159.484907 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -464.503776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.503776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.839886 (E_RNA) where: Base-Base interactions energy: -319.886 where: short stacking energy: -135.020 Base-Backbone interact. energy: -1.644 local terms energy: -148.310713 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -472.353967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.353967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.036954 (E_RNA) where: Base-Base interactions energy: -339.948 where: short stacking energy: -140.680 Base-Backbone interact. energy: -0.316 local terms energy: -139.772928 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -445.120487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.120487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.877494 (E_RNA) where: Base-Base interactions energy: -312.654 where: short stacking energy: -127.360 Base-Backbone interact. energy: 0.873 local terms energy: -136.096547 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -40.431 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -355.987122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.780576 (E_RNA) where: Base-Base interactions energy: -259.924 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.527 local terms energy: -101.329660 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -425.187951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.187951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.720614 (E_RNA) where: Base-Base interactions energy: -309.327 where: short stacking energy: -129.070 Base-Backbone interact. energy: -0.141 local terms energy: -124.252596 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -358.190157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.190157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.593223 (E_RNA) where: Base-Base interactions energy: -251.960 where: short stacking energy: -97.627 Base-Backbone interact. energy: -0.499 local terms energy: -109.134165 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -534.546109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.546109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.910184 (E_RNA) where: Base-Base interactions energy: -391.230 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.038 local terms energy: -149.642831 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -46.618 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -528.800208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.800208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.420003 (E_RNA) where: Base-Base interactions energy: -386.775 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.215 local terms energy: -148.429764 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -41.774 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -513.987618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.987618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.016822 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.155 local terms energy: -157.088502 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -473.821543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.821543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.366892 (E_RNA) where: Base-Base interactions energy: -331.711 where: short stacking energy: -137.650 Base-Backbone interact. energy: -1.398 local terms energy: -147.257869 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 6.545 (S_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: 230 Temperature: 1.100000 Total energy: -479.942877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.942877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.839665 (E_RNA) where: Base-Base interactions energy: -331.903 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.384 local terms energy: -152.553093 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -40.359 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -466.810178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.810178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.920108 (E_RNA) where: Base-Base interactions energy: -322.129 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.073 local terms energy: -151.717655 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -439.522003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.522003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.597832 (E_RNA) where: Base-Base interactions energy: -299.493 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.137 local terms energy: -141.968114 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -377.254521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.254521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.504532 (E_RNA) where: Base-Base interactions energy: -258.534 where: short stacking energy: -103.736 Base-Backbone interact. energy: -1.263 local terms energy: -120.708047 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -412.322840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.322840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.373010 (E_RNA) where: Base-Base interactions energy: -291.740 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.071 local terms energy: -128.562680 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -346.972965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.972965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.830868 (E_RNA) where: Base-Base interactions energy: -227.784 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.172 local terms energy: -124.874850 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -23.438 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: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -541.009016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.009016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807687 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.123 local terms energy: -164.973908 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -46.243 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: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -533.244841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.244841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402289 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.534 local terms energy: -156.905295 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -504.105633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.105633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.458484 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.178 local terms energy: -157.807048 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -43.183 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -486.097118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.097118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.321680 (E_RNA) where: Base-Base interactions energy: -340.128 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.255 local terms energy: -148.938082 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -471.533823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.533823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.100640 (E_RNA) where: Base-Base interactions energy: -339.218 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.402 local terms energy: -137.480357 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -37.536 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -456.327230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.327230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.355793 (E_RNA) where: Base-Base interactions energy: -324.887 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.055 local terms energy: -138.413298 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -452.240756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.240756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.605401 (E_RNA) where: Base-Base interactions energy: -319.777 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.121 local terms energy: -136.707035 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -452.981096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.981096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626321 (E_RNA) where: Base-Base interactions energy: -330.696 where: short stacking energy: -122.390 Base-Backbone interact. energy: -0.218 local terms energy: -127.712303 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -33.102 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -365.850719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.850719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.223456 (E_RNA) where: Base-Base interactions energy: -267.727 where: short stacking energy: -111.089 Base-Backbone interact. energy: 3.201 local terms energy: -106.697304 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -366.317501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.317501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.953434 (E_RNA) where: Base-Base interactions energy: -257.823 where: short stacking energy: -113.494 Base-Backbone interact. energy: 1.229 local terms energy: -113.358700 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -17.600 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -542.210695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.210695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.713725 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.463 local terms energy: -165.011825 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -44.926 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: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -537.144177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175750 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.745 local terms energy: -165.605615 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -41.560 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -518.781508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.781508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.522155 (E_RNA) where: Base-Base interactions energy: -358.012 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.682 local terms energy: -167.828010 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -46.318 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: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -499.667617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.667617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.568123 (E_RNA) where: Base-Base interactions energy: -346.552 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.761 local terms energy: -156.255350 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -46.473 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: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -454.559266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.559266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.642830 (E_RNA) where: Base-Base interactions energy: -323.219 where: short stacking energy: -127.899 Base-Backbone interact. energy: -0.198 local terms energy: -133.225872 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -33.739 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -472.592347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.592347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.090923 (E_RNA) where: Base-Base interactions energy: -339.403 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.109 local terms energy: -141.578910 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -452.722905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.722905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.900924 (E_RNA) where: Base-Base interactions energy: -322.908 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.319 local terms energy: -134.673081 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -39.758 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -412.194733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.194733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.335532 (E_RNA) where: Base-Base interactions energy: -288.440 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.185 local terms energy: -131.711198 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -27.789 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -399.286077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.286077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.753683 (E_RNA) where: Base-Base interactions energy: -286.153 where: short stacking energy: -130.424 Base-Backbone interact. energy: -0.489 local terms energy: -116.111845 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 3.468 (S_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: 232 Temperature: 1.350000 Total energy: -358.752731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.752731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.165931 (E_RNA) where: Base-Base interactions energy: -247.751 where: short stacking energy: -95.802 Base-Backbone interact. energy: -0.157 local terms energy: -115.257872 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 4.413 (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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -538.440964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.440964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.844171 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -165.349 Base-Backbone interact. energy: -1.105 local terms energy: -155.463942 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -46.043 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -538.850919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.850919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378247 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.981 local terms energy: -159.094801 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.821 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: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -514.596161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.596161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.561329 (E_RNA) where: Base-Base interactions energy: -368.583 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.135 local terms energy: -153.843626 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -501.973526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.366655 (E_RNA) where: Base-Base interactions energy: -348.997 where: short stacking energy: -147.954 Base-Backbone interact. energy: -1.215 local terms energy: -159.154413 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -43.723 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -473.476363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.476363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.772144 (E_RNA) where: Base-Base interactions energy: -324.590 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.025 local terms energy: -151.157070 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.159 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -456.303732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.303732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.049490 (E_RNA) where: Base-Base interactions energy: -328.904 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.397 local terms energy: -135.748502 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 8.746 (S_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: 233 Temperature: 1.200000 Total energy: -464.501527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.501527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.663708 (E_RNA) where: Base-Base interactions energy: -319.878 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.624 local terms energy: -148.161020 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -380.009722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.009722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389594 (E_RNA) where: Base-Base interactions energy: -251.054 where: short stacking energy: -110.214 Base-Backbone interact. energy: -0.155 local terms energy: -132.181027 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 3.380 (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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -404.830823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.830823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.932187 (E_RNA) where: Base-Base interactions energy: -281.575 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.534 local terms energy: -128.823583 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -32.215 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -369.657767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.657767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.089863 (E_RNA) where: Base-Base interactions energy: -257.501 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.190 local terms energy: -116.399051 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -548.730137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.730137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124036 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.438 local terms energy: -160.695559 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -43.954 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -538.749266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624735 (E_RNA) where: Base-Base interactions energy: -382.026 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.440 local terms energy: -161.158952 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -45.443 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -504.972926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.972926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.902042 (E_RNA) where: Base-Base interactions energy: -359.946 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.679 local terms energy: -149.277074 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -38.941 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -495.492041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.492041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.886603 (E_RNA) where: Base-Base interactions energy: -352.004 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.251 local terms energy: -152.632143 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 9.395 (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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -453.242272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.242272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.014686 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.498 local terms energy: -143.160512 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -477.043543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.043543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.331518 (E_RNA) where: Base-Base interactions energy: -323.891 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.859 local terms energy: -154.581433 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -44.781 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -452.808867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.808867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.981062 (E_RNA) where: Base-Base interactions energy: -324.459 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.133 local terms energy: -134.389254 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -34.188 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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -366.494397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.494397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.983733 (E_RNA) where: Base-Base interactions energy: -266.419 where: short stacking energy: -105.712 Base-Backbone interact. energy: -0.475 local terms energy: -102.089635 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 2.489 (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: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -357.385344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.385344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.882269 (E_RNA) where: Base-Base interactions energy: -244.767 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.616 local terms energy: -115.498448 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 3.497 (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: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -390.322477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.322477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.972447 (E_RNA) where: Base-Base interactions energy: -284.463 where: short stacking energy: -104.751 Base-Backbone interact. energy: -0.179 local terms energy: -112.330155 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -28.773 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: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -548.613408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.613408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.484434 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.415 local terms energy: -157.441875 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -534.518787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.518787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955091 (E_RNA) where: Base-Base interactions energy: -382.762 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.363 local terms energy: -156.829450 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -46.162 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -523.787374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.787374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.789020 (E_RNA) where: Base-Base interactions energy: -372.252 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.785 local terms energy: -157.752532 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -45.560 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: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -476.957491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.957491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.295043 (E_RNA) where: Base-Base interactions energy: -327.009 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.748 local terms energy: -153.538289 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 4.338 (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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -482.550752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.550752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.944409 (E_RNA) where: Base-Base interactions energy: -355.094 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.088 local terms energy: -131.763049 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -38.895 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: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -450.387902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.387902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.776959 (E_RNA) where: Base-Base interactions energy: -323.350 where: short stacking energy: -131.569 Base-Backbone interact. energy: -0.060 local terms energy: -136.366612 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 9.389 (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: 235 Temperature: 1.200000 Total energy: -464.471190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.471190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.976421 (E_RNA) where: Base-Base interactions energy: -321.710 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.088 local terms energy: -150.179330 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -42.177 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -386.010324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.010324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.126070 (E_RNA) where: Base-Base interactions energy: -261.518 where: short stacking energy: -122.861 Base-Backbone interact. energy: -0.406 local terms energy: -126.201633 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -366.663657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.663657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.770971 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -105.105 Base-Backbone interact. energy: -0.048 local terms energy: -119.208650 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -384.973252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.973252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.662996 (E_RNA) where: Base-Base interactions energy: -273.058 where: short stacking energy: -113.668 Base-Backbone interact. energy: -0.940 local terms energy: -116.665372 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -548.801291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670805 (E_RNA) where: Base-Base interactions energy: -385.317 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.106 local terms energy: -170.247517 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.253 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -529.267287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.267287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.198374 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.447 local terms energy: -145.010280 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -43.226 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -522.595259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.595259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.784467 (E_RNA) where: Base-Base interactions energy: -378.419 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.828 local terms energy: -148.537575 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -45.008 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: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -479.456091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.456091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.057581 (E_RNA) where: Base-Base interactions energy: -322.708 where: short stacking energy: -144.122 Base-Backbone interact. energy: -0.714 local terms energy: -161.635326 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -41.132 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: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -478.698597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.698597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.559606 (E_RNA) where: Base-Base interactions energy: -335.521 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.108 local terms energy: -149.930236 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -42.811 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: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -468.403549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.403549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.331305 (E_RNA) where: Base-Base interactions energy: -324.134 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.982 local terms energy: -148.215281 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -38.789 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -460.017166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.017166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.307606 (E_RNA) where: Base-Base interactions energy: -318.106 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.014 local terms energy: -149.187458 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -40.667 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: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -358.184418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.184418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.404241 (E_RNA) where: Base-Base interactions energy: -241.266 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.990 local terms energy: -123.148496 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -395.597369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.597369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.461540 (E_RNA) where: Base-Base interactions energy: -286.814 where: short stacking energy: -110.755 Base-Backbone interact. energy: -0.453 local terms energy: -114.193924 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -26.422 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: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -363.555017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.555017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.741926 (E_RNA) where: Base-Base interactions energy: -244.386 where: short stacking energy: -98.265 Base-Backbone interact. energy: -0.294 local terms energy: -123.062184 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -27.991 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -553.625269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.077387 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.153 local terms energy: -173.885911 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.463 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -517.391222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.391222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.061551 (E_RNA) where: Base-Base interactions energy: -366.379 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.170 local terms energy: -156.512987 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -43.216 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: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -524.426066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.426066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.771160 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.178 local terms energy: -158.210325 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -494.784543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.784543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.401802 (E_RNA) where: Base-Base interactions energy: -347.121 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.747 local terms energy: -150.534053 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -44.054 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -460.524272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.524272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.734340 (E_RNA) where: Base-Base interactions energy: -310.000 where: short stacking energy: -138.214 Base-Backbone interact. energy: -1.222 local terms energy: -151.512598 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 2.210 (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: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -451.979234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.979234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.508878 (E_RNA) where: Base-Base interactions energy: -303.788 where: short stacking energy: -119.193 Base-Backbone interact. energy: 0.673 local terms energy: -153.393412 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -32.622 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -448.105138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.105138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.589447 (E_RNA) where: Base-Base interactions energy: -320.570 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.754 local terms energy: -133.264693 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -32.652 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -398.660646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.660646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.898559 (E_RNA) where: Base-Base interactions energy: -277.665 where: short stacking energy: -115.263 Base-Backbone interact. energy: -1.227 local terms energy: -126.006772 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -30.353 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -357.763638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.763638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.442508 (E_RNA) where: Base-Base interactions energy: -254.145 where: short stacking energy: -98.869 Base-Backbone interact. energy: -1.103 local terms energy: -107.194959 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -370.141002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.141002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.648382 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -99.213 Base-Backbone interact. energy: 2.042 local terms energy: -127.531832 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -23.074 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: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -529.194923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.194923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.733106 (E_RNA) where: Base-Base interactions energy: -371.358 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.065 local terms energy: -165.310055 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 7.538 (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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -530.489067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.489067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.122673 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -155.236 Base-Backbone interact. energy: 0.138 local terms energy: -155.872546 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.353 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -528.574001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.574001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.009313 (E_RNA) where: Base-Base interactions energy: -372.089 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.604 local terms energy: -162.316206 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.635 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -504.518500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.518500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.500186 (E_RNA) where: Base-Base interactions energy: -359.960 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.162 local terms energy: -151.378560 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -448.143336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.143336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.119554 (E_RNA) where: Base-Base interactions energy: -315.471 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.122 local terms energy: -137.527208 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -437.248013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.248013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.287641 (E_RNA) where: Base-Base interactions energy: -295.409 where: short stacking energy: -116.722 Base-Backbone interact. energy: -1.024 local terms energy: -141.854865 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -36.801 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -447.580401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.580401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.293302 (E_RNA) where: Base-Base interactions energy: -317.071 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.216 local terms energy: -137.005828 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -398.929630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.929630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.879134 (E_RNA) where: Base-Base interactions energy: -283.213 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.495 local terms energy: -120.171586 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -363.070523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.070523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.721618 (E_RNA) where: Base-Base interactions energy: -247.328 where: short stacking energy: -93.080 Base-Backbone interact. energy: -1.441 local terms energy: -119.952255 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -19.561 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -367.883470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.883470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364045 (E_RNA) where: Base-Base interactions energy: -258.663 where: short stacking energy: -107.491 Base-Backbone interact. energy: -1.254 local terms energy: -113.446354 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -23.810 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -531.066509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.066509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.011311 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.092 local terms energy: -159.628897 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -46.365 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: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -524.531444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.531444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.597766 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -151.126 Base-Backbone interact. energy: -0.331 local terms energy: -154.935626 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -529.784454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.784454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.233337 (E_RNA) where: Base-Base interactions energy: -376.968 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.180 local terms energy: -159.085541 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -515.774541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.774541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113750 (E_RNA) where: Base-Base interactions energy: -370.204 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.057 local terms energy: -153.853047 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 8.339 (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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -467.465281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.465281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.270846 (E_RNA) where: Base-Base interactions energy: -322.463 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.181 local terms energy: -149.626343 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.261 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -445.041886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.041886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.184177 (E_RNA) where: Base-Base interactions energy: -306.918 where: short stacking energy: -127.999 Base-Backbone interact. energy: -0.574 local terms energy: -141.692325 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -462.659728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.659728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.081104 (E_RNA) where: Base-Base interactions energy: -322.573 where: short stacking energy: -129.799 Base-Backbone interact. energy: 0.959 local terms energy: -146.466832 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -374.826415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.826415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.258299 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -109.260 Base-Backbone interact. energy: -0.710 local terms energy: -115.674376 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -394.123080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.123080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.481781 (E_RNA) where: Base-Base interactions energy: -281.055 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.162 local terms energy: -115.264024 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -31.226 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -358.054636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.054636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.077720 (E_RNA) where: Base-Base interactions energy: -253.712 where: short stacking energy: -107.904 Base-Backbone interact. energy: -0.174 local terms energy: -107.192139 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 3.023 (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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -540.403157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348135 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.691 local terms energy: -164.889915 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -45.303 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -534.731483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.731483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.698384 (E_RNA) where: Base-Base interactions energy: -376.243 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.059 local terms energy: -164.396186 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -46.462 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: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -519.567713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.567713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.739239 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.023 local terms energy: -153.677454 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -45.819 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -520.009075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.009075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.388371 (E_RNA) where: Base-Base interactions energy: -372.231 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.450 local terms energy: -152.707247 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -473.698556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.698556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.568178 (E_RNA) where: Base-Base interactions energy: -334.773 where: short stacking energy: -134.833 Base-Backbone interact. energy: -1.873 local terms energy: -143.921887 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -34.350 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -428.817742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.817742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.643756 (E_RNA) where: Base-Base interactions energy: -296.513 where: short stacking energy: -114.440 Base-Backbone interact. energy: -0.091 local terms energy: -138.039404 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -27.700 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: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -456.376630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.376630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.379963 (E_RNA) where: Base-Base interactions energy: -312.784 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.135 local terms energy: -149.460690 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -395.314101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.314101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.074547 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -110.681 Base-Backbone interact. energy: -0.085 local terms energy: -133.657631 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -28.151 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -398.615840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.615840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.545829 (E_RNA) where: Base-Base interactions energy: -274.094 where: short stacking energy: -97.359 Base-Backbone interact. energy: -0.382 local terms energy: -126.070489 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -337.248128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.248128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.929111 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -88.426 Base-Backbone interact. energy: -1.258 local terms energy: -103.792853 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -544.192471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.192471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.828655 (E_RNA) where: Base-Base interactions energy: -384.903 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.973 local terms energy: -164.952572 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -44.197 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -542.981990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.981990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.396029 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.039 local terms energy: -163.022131 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -509.588823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.588823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.625851 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.554 local terms energy: -157.009009 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -43.496 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: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -511.176536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.176536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.940908 (E_RNA) where: Base-Base interactions energy: -370.236 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.285 local terms energy: -148.419868 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -43.110 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -470.062048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.062048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.382922 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -130.349 Base-Backbone interact. energy: -1.644 local terms energy: -142.152310 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -38.315 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: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -481.566510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.566510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.850438 (E_RNA) where: Base-Base interactions energy: -340.368 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.614 local terms energy: -145.867998 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -42.100 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -420.044804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.044804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.209810 (E_RNA) where: Base-Base interactions energy: -293.548 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.097 local terms energy: -129.564646 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -32.476 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -418.993313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.993313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.942511 (E_RNA) where: Base-Base interactions energy: -295.962 where: short stacking energy: -116.232 Base-Backbone interact. energy: -0.933 local terms energy: -124.047502 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -408.178706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.178706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.390527 (E_RNA) where: Base-Base interactions energy: -289.828 where: short stacking energy: -105.993 Base-Backbone interact. energy: -0.509 local terms energy: -125.053431 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -357.716794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.716794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.905606 (E_RNA) where: Base-Base interactions energy: -245.533 where: short stacking energy: -105.078 Base-Backbone interact. energy: -0.041 local terms energy: -117.331424 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -27.014 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: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -541.355640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.355640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.528920 (E_RNA) where: Base-Base interactions energy: -385.827 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.108 local terms energy: -162.593171 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -43.031 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -510.934025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.934025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.729434 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.330 local terms energy: -160.113868 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -46.063 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -515.960010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.960010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.041291 (E_RNA) where: Base-Base interactions energy: -368.636 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.064 local terms energy: -151.341105 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -48.594 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -479.819466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.819466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.635619 (E_RNA) where: Base-Base interactions energy: -338.473 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.104 local terms energy: -150.059155 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -490.235138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.235138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.062840 (E_RNA) where: Base-Base interactions energy: -341.896 where: short stacking energy: -147.482 Base-Backbone interact. energy: -0.043 local terms energy: -152.123496 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -464.797266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.797266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.568979 (E_RNA) where: Base-Base interactions energy: -338.693 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.240 local terms energy: -132.635894 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -446.810545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.810545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.840207 (E_RNA) where: Base-Base interactions energy: -306.820 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.068 local terms energy: -141.951545 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -446.616104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.616104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.407944 (E_RNA) where: Base-Base interactions energy: -307.319 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.620 local terms energy: -148.469126 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -408.020595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.020595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.736929 (E_RNA) where: Base-Base interactions energy: -283.611 where: short stacking energy: -111.608 Base-Backbone interact. energy: -1.050 local terms energy: -127.076075 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -330.405822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.405822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.075177 (E_RNA) where: Base-Base interactions energy: -231.535 where: short stacking energy: -99.256 Base-Backbone interact. energy: 2.062 local terms energy: -104.601545 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -549.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.252819 (E_RNA) where: Base-Base interactions energy: -387.649 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.830 local terms energy: -166.773808 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -513.544027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.382360 (E_RNA) where: Base-Base interactions energy: -358.976 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.044 local terms energy: -160.362541 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -514.322351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.322351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.487827 (E_RNA) where: Base-Base interactions energy: -358.305 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.497 local terms energy: -160.685964 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.403 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: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -490.213143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.213143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.246792 (E_RNA) where: Base-Base interactions energy: -338.816 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.698 local terms energy: -156.732927 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -465.191306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.471985 (E_RNA) where: Base-Base interactions energy: -331.230 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.656 local terms energy: -139.586292 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -450.179823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.179823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.070993 (E_RNA) where: Base-Base interactions energy: -318.322 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.875 local terms energy: -133.873799 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -39.372 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: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -449.843841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.843841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.621047 (E_RNA) where: Base-Base interactions energy: -327.529 where: short stacking energy: -137.590 Base-Backbone interact. energy: 0.739 local terms energy: -129.831261 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 6.777 (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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -443.851143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.851143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.108485 (E_RNA) where: Base-Base interactions energy: -309.709 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.828 local terms energy: -138.572168 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -384.798271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.798271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.633140 (E_RNA) where: Base-Base interactions energy: -265.472 where: short stacking energy: -112.331 Base-Backbone interact. energy: 0.287 local terms energy: -121.447964 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -29.106 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -353.330420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.330420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.922017 (E_RNA) where: Base-Base interactions energy: -256.322 where: short stacking energy: -98.856 Base-Backbone interact. energy: 0.163 local terms energy: -100.763246 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -542.026346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.026346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.618180 (E_RNA) where: Base-Base interactions energy: -386.333 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.592 local terms energy: -163.693320 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -47.154 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -519.380943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.380943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328006 (E_RNA) where: Base-Base interactions energy: -364.663 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.079 local terms energy: -161.585619 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -510.594320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.594320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.498067 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.624 local terms energy: -161.169380 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -475.604956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.604956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.676615 (E_RNA) where: Base-Base interactions energy: -332.650 where: short stacking energy: -146.227 Base-Backbone interact. energy: 2.463 local terms energy: -153.490090 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -476.525267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.525267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.047658 (E_RNA) where: Base-Base interactions energy: -337.683 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.720 local terms energy: -143.645023 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -42.416 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: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -454.453704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.453704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.195402 (E_RNA) where: Base-Base interactions energy: -318.613 where: short stacking energy: -130.996 Base-Backbone interact. energy: -1.016 local terms energy: -142.566881 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -34.752 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -446.877363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.877363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.480442 (E_RNA) where: Base-Base interactions energy: -310.160 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.229 local terms energy: -139.549387 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -34.692 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -449.220101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.220101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.869638 (E_RNA) where: Base-Base interactions energy: -330.319 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.064 local terms energy: -127.486675 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -372.543280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.543280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.813137 (E_RNA) where: Base-Base interactions energy: -265.042 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.904 local terms energy: -108.866408 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -19.015 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: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -369.059625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.059625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.027021 (E_RNA) where: Base-Base interactions energy: -255.442 where: short stacking energy: -103.729 Base-Backbone interact. energy: 0.359 local terms energy: -116.943993 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 2.967 (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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -537.932828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.932828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.358581 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.047 local terms energy: -159.512190 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -43.282 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -525.222557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.222557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.426685 (E_RNA) where: Base-Base interactions energy: -361.638 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.501 local terms energy: -170.287736 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -50.144 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -515.465594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.465594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.998149 (E_RNA) where: Base-Base interactions energy: -356.229 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.277 local terms energy: -162.492163 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -512.052901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.052901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.208759 (E_RNA) where: Base-Base interactions energy: -359.752 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.010 local terms energy: -158.447174 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -49.104 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -472.856355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.856355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.864261 (E_RNA) where: Base-Base interactions energy: -333.609 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.645 local terms energy: -145.610057 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -458.362304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.362304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.331145 (E_RNA) where: Base-Base interactions energy: -328.931 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.317 local terms energy: -134.083576 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -436.617552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.617552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.341798 (E_RNA) where: Base-Base interactions energy: -308.864 where: short stacking energy: -128.927 Base-Backbone interact. energy: 2.127 local terms energy: -131.604598 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -36.995 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -455.233098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.835554 (E_RNA) where: Base-Base interactions energy: -326.341 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.915 local terms energy: -134.579832 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -393.888855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.888855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.310348 (E_RNA) where: Base-Base interactions energy: -282.489 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.420 local terms energy: -113.401457 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -366.684399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.684399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.853701 (E_RNA) where: Base-Base interactions energy: -266.171 where: short stacking energy: -102.054 Base-Backbone interact. energy: -2.376 local terms energy: -100.306870 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 2.169 (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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -550.948858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.948858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.551803 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.360 local terms energy: -167.934456 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -47.703 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -515.156782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.156782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.967864 (E_RNA) where: Base-Base interactions energy: -359.693 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.007 local terms energy: -161.267814 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -522.165631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.165631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.227720 (E_RNA) where: Base-Base interactions energy: -371.299 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.043 local terms energy: -155.886250 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -46.490 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: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -484.868425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.868425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.526898 (E_RNA) where: Base-Base interactions energy: -337.699 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.160 local terms energy: -152.668128 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -46.451 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: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -458.594156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.594156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.768566 (E_RNA) where: Base-Base interactions energy: -318.655 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.493 local terms energy: -141.620399 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -466.515292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.515292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.107141 (E_RNA) where: Base-Base interactions energy: -332.505 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.197 local terms energy: -140.405075 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -39.845 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -436.647817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.647817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.602117 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -138.291 Base-Backbone interact. energy: -1.118 local terms energy: -132.367653 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -440.407562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.407562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.030351 (E_RNA) where: Base-Base interactions energy: -316.845 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.623 local terms energy: -129.561922 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 6.623 (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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -385.749483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.749483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.060094 (E_RNA) where: Base-Base interactions energy: -260.018 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.952 local terms energy: -127.090158 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -31.299 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: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -344.013268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.013268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.829303 (E_RNA) where: Base-Base interactions energy: -243.479 where: short stacking energy: -96.979 Base-Backbone interact. energy: -0.276 local terms energy: -102.074893 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 1.816 (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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -539.786117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.786117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.104144 (E_RNA) where: Base-Base interactions energy: -385.625 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.396 local terms energy: -159.082993 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -47.008 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -525.698938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.698938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.142441 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.112 local terms energy: -159.602664 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -537.954548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.954548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.392915 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.368 local terms energy: -156.493411 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -46.236 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: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -477.428635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.428635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.352063 (E_RNA) where: Base-Base interactions energy: -327.939 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.654 local terms energy: -152.758881 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -485.065460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.065460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.232686 (E_RNA) where: Base-Base interactions energy: -351.059 where: short stacking energy: -132.230 Base-Backbone interact. energy: -0.143 local terms energy: -139.030897 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -36.001 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -460.767489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.767489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.528836 (E_RNA) where: Base-Base interactions energy: -326.485 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.490 local terms energy: -139.553560 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -32.211 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: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -458.492339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.492339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.835787 (E_RNA) where: Base-Base interactions energy: -330.191 where: short stacking energy: -147.189 Base-Backbone interact. energy: -1.617 local terms energy: -133.027602 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -39.656 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: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -437.205443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.205443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.768473 (E_RNA) where: Base-Base interactions energy: -305.228 where: short stacking energy: -124.025 Base-Backbone interact. energy: -1.076 local terms energy: -137.464946 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.093 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -426.839857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.839857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.351673 (E_RNA) where: Base-Base interactions energy: -292.783 where: short stacking energy: -113.218 Base-Backbone interact. energy: -1.025 local terms energy: -134.543639 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -30.918 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: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -341.952364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.952364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.470302 (E_RNA) where: Base-Base interactions energy: -230.411 where: short stacking energy: -92.051 Base-Backbone interact. energy: -1.815 local terms energy: -115.244322 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -537.443599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.443599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188547 (E_RNA) where: Base-Base interactions energy: -380.427 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.990 local terms energy: -162.771522 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -531.088869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.088869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577934 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.031 local terms energy: -161.614396 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 8.489 (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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -518.364546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.552019 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.079 local terms energy: -156.079746 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -44.906 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: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -489.344019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.415412 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -144.730 Base-Backbone interact. energy: 0.144 local terms energy: -151.403742 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -44.329 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -485.347811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.347811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.077582 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -136.230 Base-Backbone interact. energy: 0.246 local terms energy: -140.515137 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -36.285 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -457.190744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.190744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.518811 (E_RNA) where: Base-Base interactions energy: -325.310 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.706 local terms energy: -135.503627 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -38.226 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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -463.638758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.638758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.257695 (E_RNA) where: Base-Base interactions energy: -336.863 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.086 local terms energy: -135.309570 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 8.619 (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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -444.627253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.627253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.117419 (E_RNA) where: Base-Base interactions energy: -327.028 where: short stacking energy: -149.241 Base-Backbone interact. energy: 1.260 local terms energy: -126.349642 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -41.818 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: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -405.052789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.052789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.947251 (E_RNA) where: Base-Base interactions energy: -272.397 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.629 local terms energy: -135.920516 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -29.079 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: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -333.596906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.596906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.065231 (E_RNA) where: Base-Base interactions energy: -237.447 where: short stacking energy: -101.925 Base-Backbone interact. energy: -0.097 local terms energy: -100.521241 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -19.860 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -538.477351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.477351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097689 (E_RNA) where: Base-Base interactions energy: -374.894 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.619 local terms energy: -168.584925 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -537.143779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.143779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.596805 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -175.978 Base-Backbone interact. energy: -1.281 local terms energy: -175.824713 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -53.614 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -515.151643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.151643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.077766 (E_RNA) where: Base-Base interactions energy: -365.448 where: short stacking energy: -156.657 Base-Backbone interact. energy: -1.305 local terms energy: -155.325069 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -488.763798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.763798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.894514 (E_RNA) where: Base-Base interactions energy: -345.988 where: short stacking energy: -158.260 Base-Backbone interact. energy: 0.547 local terms energy: -152.453696 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -498.708060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.708060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.525238 (E_RNA) where: Base-Base interactions energy: -349.594 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.080 local terms energy: -154.851043 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -45.046 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: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -484.730563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.730563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.462388 (E_RNA) where: Base-Base interactions energy: -353.807 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.712 local terms energy: -135.943330 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -37.037 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -447.766173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.766173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.380144 (E_RNA) where: Base-Base interactions energy: -310.072 where: short stacking energy: -116.744 Base-Backbone interact. energy: -0.228 local terms energy: -144.080361 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -428.212732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.212732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.615267 (E_RNA) where: Base-Base interactions energy: -307.927 where: short stacking energy: -128.215 Base-Backbone interact. energy: -0.466 local terms energy: -127.222981 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 7.403 (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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -391.594317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.594317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.988096 (E_RNA) where: Base-Base interactions energy: -265.033 where: short stacking energy: -108.480 Base-Backbone interact. energy: -0.671 local terms energy: -127.284532 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -364.468410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.468410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.446086 (E_RNA) where: Base-Base interactions energy: -268.111 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.352 local terms energy: -100.983682 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -539.265742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.265742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097882 (E_RNA) where: Base-Base interactions energy: -381.490 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.720 local terms energy: -161.887511 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 4.832 (S_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: 250 Temperature: 0.950000 Total energy: -528.316733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.316733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.429713 (E_RNA) where: Base-Base interactions energy: -364.928 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.134 local terms energy: -170.366950 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.794 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: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -529.843280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.843280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516283 (E_RNA) where: Base-Base interactions energy: -394.710 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.710 local terms energy: -140.096564 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -44.011 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -477.400585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.400585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.347307 (E_RNA) where: Base-Base interactions energy: -347.250 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.109 local terms energy: -136.988470 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -501.891862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.891862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.460731 (E_RNA) where: Base-Base interactions energy: -357.591 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.238 local terms energy: -149.631291 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -461.046899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.034028 (E_RNA) where: Base-Base interactions energy: -322.066 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.342 local terms energy: -145.626368 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -466.364185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.364185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678284 (E_RNA) where: Base-Base interactions energy: -333.437 where: short stacking energy: -141.771 Base-Backbone interact. energy: -1.574 local terms energy: -137.667695 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -445.696600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.696600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.539664 (E_RNA) where: Base-Base interactions energy: -319.706 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.148 local terms energy: -130.685677 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -33.883 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -380.589342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.589342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.821836 (E_RNA) where: Base-Base interactions energy: -264.400 where: short stacking energy: -111.338 Base-Backbone interact. energy: 3.842 local terms energy: -122.263425 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -32.258 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: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -339.273534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.273534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.102244 (E_RNA) where: Base-Base interactions energy: -241.707 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.022 local terms energy: -101.372523 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 3.829 (S_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: 251 Temperature: 0.900000 Total energy: -534.935376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.826427 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.543 local terms energy: -160.002140 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.656 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: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -529.335279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.335279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843206 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.048 local terms energy: -164.964213 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.834 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: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -526.663638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.663638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.808900 (E_RNA) where: Base-Base interactions energy: -378.727 where: short stacking energy: -157.242 Base-Backbone interact. energy: -1.509 local terms energy: -152.572953 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -489.128378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.128378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.325812 (E_RNA) where: Base-Base interactions energy: -341.538 where: short stacking energy: -145.782 Base-Backbone interact. energy: -1.344 local terms energy: -153.444292 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -470.294838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.294838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.014360 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -140.858 Base-Backbone interact. energy: -0.115 local terms energy: -129.727825 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -468.524506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.524506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.290583 (E_RNA) where: Base-Base interactions energy: -321.218 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.938 local terms energy: -151.135149 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -472.513244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.513244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.807273 (E_RNA) where: Base-Base interactions energy: -331.289 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.054 local terms energy: -148.463830 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -440.047639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.047639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.888032 (E_RNA) where: Base-Base interactions energy: -315.179 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.304 local terms energy: -130.405059 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -39.431 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: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -366.264434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.264434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317570 (E_RNA) where: Base-Base interactions energy: -249.343 where: short stacking energy: -106.137 Base-Backbone interact. energy: -0.595 local terms energy: -122.379230 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -26.340 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: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -342.951865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.951865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.833232 (E_RNA) where: Base-Base interactions energy: -249.417 where: short stacking energy: -94.533 Base-Backbone interact. energy: -1.344 local terms energy: -96.071328 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -540.585402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.585402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923891 (E_RNA) where: Base-Base interactions energy: -380.614 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.078 local terms energy: -164.232744 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 4.338 (S_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: 252 Temperature: 0.950000 Total energy: -535.396168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.396168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.868828 (E_RNA) where: Base-Base interactions energy: -370.200 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.215 local terms energy: -171.454501 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -508.281449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.281449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062871 (E_RNA) where: Base-Base interactions energy: -369.910 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.294 local terms energy: -143.858713 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -490.361605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.361605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.250653 (E_RNA) where: Base-Base interactions energy: -358.257 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.738 local terms energy: -137.255899 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -473.599446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.599446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.760600 (E_RNA) where: Base-Base interactions energy: -342.828 where: short stacking energy: -146.568 Base-Backbone interact. energy: -1.058 local terms energy: -137.874215 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -476.959513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.959513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.082793 (E_RNA) where: Base-Base interactions energy: -336.988 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.155 local terms energy: -143.940239 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -30.507 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -455.711456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.711456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.687230 (E_RNA) where: Base-Base interactions energy: -320.307 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.024 local terms energy: -141.356191 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 5.976 (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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -440.022934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.022934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.560391 (E_RNA) where: Base-Base interactions energy: -307.295 where: short stacking energy: -130.891 Base-Backbone interact. energy: -2.101 local terms energy: -137.164133 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -33.411 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -364.942060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.942060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.493101 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -116.267 Base-Backbone interact. energy: 1.236 local terms energy: -113.186447 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -26.406 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -341.277173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.277173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.449204 (E_RNA) where: Base-Base interactions energy: -250.926 where: short stacking energy: -95.223 Base-Backbone interact. energy: -0.831 local terms energy: -90.691780 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -18.478 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -539.838083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.493609 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -161.168 Base-Backbone interact. energy: -1.146 local terms energy: -160.814127 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -524.970447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.970447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.882199 (E_RNA) where: Base-Base interactions energy: -377.382 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.098 local terms energy: -151.402088 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -40.416 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -487.941957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.035522 (E_RNA) where: Base-Base interactions energy: -344.629 where: short stacking energy: -147.555 Base-Backbone interact. energy: 0.377 local terms energy: -148.783524 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -37.719 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -502.579997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.579997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.028295 (E_RNA) where: Base-Base interactions energy: -346.374 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.004 local terms energy: -162.650933 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 6.448 (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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -465.142762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.142762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.508195 (E_RNA) where: Base-Base interactions energy: -332.292 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.160 local terms energy: -141.056155 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -478.305478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.305478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.720617 (E_RNA) where: Base-Base interactions energy: -340.736 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.028 local terms energy: -142.957238 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.871 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -429.160138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.160138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.327991 (E_RNA) where: Base-Base interactions energy: -306.815 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.152 local terms energy: -129.360557 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -433.789648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.789648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.574813 (E_RNA) where: Base-Base interactions energy: -304.939 where: short stacking energy: -126.968 Base-Backbone interact. energy: -0.115 local terms energy: -136.520945 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -33.831 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -372.323328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.323328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.001240 (E_RNA) where: Base-Base interactions energy: -258.827 where: short stacking energy: -100.731 Base-Backbone interact. energy: -1.461 local terms energy: -112.712686 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -344.522910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.522910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.926226 (E_RNA) where: Base-Base interactions energy: -245.881 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.351 local terms energy: -102.694252 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -536.327551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.327551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.348964 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -151.482 Base-Backbone interact. energy: 1.883 local terms energy: -165.454960 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -523.598072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.598072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.573307 (E_RNA) where: Base-Base interactions energy: -369.454 where: short stacking energy: -154.848 Base-Backbone interact. energy: -1.084 local terms energy: -158.035137 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -506.303225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.303225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386368 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.877 local terms energy: -157.598100 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -511.183330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.183330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.960972 (E_RNA) where: Base-Base interactions energy: -359.999 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.132 local terms energy: -156.830255 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -492.473664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.473664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.946978 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.636 local terms energy: -142.056214 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -40.974 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: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -466.767396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.767396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.000903 (E_RNA) where: Base-Base interactions energy: -332.727 where: short stacking energy: -137.372 Base-Backbone interact. energy: -0.272 local terms energy: -141.001940 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -444.301662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.301662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.645423 (E_RNA) where: Base-Base interactions energy: -322.283 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.374 local terms energy: -128.988900 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -429.989018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.989018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.706995 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.302 local terms energy: -139.626437 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -382.294014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.294014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.484197 (E_RNA) where: Base-Base interactions energy: -265.597 where: short stacking energy: -105.011 Base-Backbone interact. energy: -0.823 local terms energy: -117.064111 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -305.285317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.285317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.882718 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.716 local terms energy: -116.582439 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 11.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -540.765651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.765651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.587676 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.044 local terms energy: -163.166666 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -47.191 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: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -528.490256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.490256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987214 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.152 local terms energy: -149.890211 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -44.649 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -518.076945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.076945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.816176 (E_RNA) where: Base-Base interactions energy: -359.541 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.517 local terms energy: -162.758214 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -525.729020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.729020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.633495 (E_RNA) where: Base-Base interactions energy: -375.538 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.778 local terms energy: -155.316769 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -476.371911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.173313 (E_RNA) where: Base-Base interactions energy: -339.102 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.032 local terms energy: -143.039310 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -458.333751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.333751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.933408 (E_RNA) where: Base-Base interactions energy: -332.639 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.337 local terms energy: -126.957788 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 1.600 (S_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: 255 Temperature: 1.200000 Total energy: -456.811213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.811213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.629981 (E_RNA) where: Base-Base interactions energy: -323.614 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.093 local terms energy: -138.923593 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -429.243247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.243247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.281731 (E_RNA) where: Base-Base interactions energy: -297.524 where: short stacking energy: -125.109 Base-Backbone interact. energy: -0.180 local terms energy: -138.578468 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -30.454 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -381.746153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.746153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.438120 (E_RNA) where: Base-Base interactions energy: -269.617 where: short stacking energy: -112.695 Base-Backbone interact. energy: -0.854 local terms energy: -112.967791 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 1.692 (S_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: 255 Temperature: 1.350000 Total energy: -297.548361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.659274 (E_RNA) where: Base-Base interactions energy: -224.614 where: short stacking energy: -92.606 Base-Backbone interact. energy: 3.214 local terms energy: -84.259111 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -543.528716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.528716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930300 (E_RNA) where: Base-Base interactions energy: -382.258 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.687 local terms energy: -165.985371 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.932 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -523.494891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.245075 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.028 local terms energy: -160.992051 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -44.983 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -518.808171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.808171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.172522 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -158.270 Base-Backbone interact. energy: -1.199 local terms energy: -158.859436 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -507.294097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.294097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.071013 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.009 local terms energy: -153.581555 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -461.919030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.919030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.961063 (E_RNA) where: Base-Base interactions energy: -317.644 where: short stacking energy: -133.747 Base-Backbone interact. energy: -1.539 local terms energy: -143.778272 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -453.016782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.016782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.685883 (E_RNA) where: Base-Base interactions energy: -330.312 where: short stacking energy: -146.822 Base-Backbone interact. energy: -1.352 local terms energy: -129.022217 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -38.644 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: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -437.302193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.302193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.138996 (E_RNA) where: Base-Base interactions energy: -299.944 where: short stacking energy: -133.978 Base-Backbone interact. energy: -0.409 local terms energy: -145.785925 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 8.837 (S_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: 256 Temperature: 1.250000 Total energy: -443.696091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.696091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.943572 (E_RNA) where: Base-Base interactions energy: -318.704 where: short stacking energy: -141.086 Base-Backbone interact. energy: -0.457 local terms energy: -130.782287 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -401.033440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.033440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.464420 (E_RNA) where: Base-Base interactions energy: -270.869 where: short stacking energy: -126.253 Base-Backbone interact. energy: -0.676 local terms energy: -130.919433 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -32.811 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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -312.398241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.398241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.197622 (E_RNA) where: Base-Base interactions energy: -209.855 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.415 local terms energy: -107.927801 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -18.899 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -546.134714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.360893 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.473 local terms energy: -157.452552 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -535.080933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963486 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.414 local terms energy: -161.291841 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -44.163 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: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -521.973768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.973768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610989 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -140.448 Base-Backbone interact. energy: -1.228 local terms energy: -158.403038 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -490.664079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.664079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.803689 (E_RNA) where: Base-Base interactions energy: -342.327 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.062 local terms energy: -155.414812 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 7.140 (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: 257 Temperature: 1.100000 Total energy: -452.248453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.248453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.776483 (E_RNA) where: Base-Base interactions energy: -307.862 where: short stacking energy: -127.744 Base-Backbone interact. energy: -0.456 local terms energy: -146.458446 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 2.528 (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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -473.178381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.178381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.718209 (E_RNA) where: Base-Base interactions energy: -329.114 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.716 local terms energy: -149.887971 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -43.380 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: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -442.349630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.349630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.914767 (E_RNA) where: Base-Base interactions energy: -321.858 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.046 local terms energy: -127.010721 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -39.963 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: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -429.377592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.377592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.093681 (E_RNA) where: Base-Base interactions energy: -317.150 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.842 local terms energy: -119.101580 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -384.762800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.762800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.183882 (E_RNA) where: Base-Base interactions energy: -256.620 where: short stacking energy: -100.456 Base-Backbone interact. energy: -1.041 local terms energy: -129.523548 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -306.625503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.625503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.628645 (E_RNA) where: Base-Base interactions energy: -209.130 where: short stacking energy: -83.015 Base-Backbone interact. energy: -0.736 local terms energy: -108.763191 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 12.003 (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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -543.008591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.496859 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.418 local terms energy: -167.057220 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.687 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -525.624984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.004373 (E_RNA) where: Base-Base interactions energy: -371.536 where: short stacking energy: -147.615 Base-Backbone interact. energy: -1.161 local terms energy: -156.307007 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -43.434 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -507.221777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.221777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.793889 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -155.434 Base-Backbone interact. energy: 0.292 local terms energy: -151.141584 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -44.536 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -500.050495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.050495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.715243 (E_RNA) where: Base-Base interactions energy: -349.876 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.230 local terms energy: -156.609315 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 6.665 (S_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: 258 Temperature: 1.100000 Total energy: -464.568077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.568077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.429062 (E_RNA) where: Base-Base interactions energy: -320.062 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.275 local terms energy: -148.092233 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -456.030261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.030261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.123832 (E_RNA) where: Base-Base interactions energy: -329.444 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.941 local terms energy: -129.738646 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -460.804688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.804688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.170966 (E_RNA) where: Base-Base interactions energy: -328.684 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.577 local terms energy: -136.909211 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.644 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: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -440.631349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.631349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.650303 (E_RNA) where: Base-Base interactions energy: -310.724 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.581 local terms energy: -131.345637 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 2.019 (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: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -329.979404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.979404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.369638 (E_RNA) where: Base-Base interactions energy: -220.121 where: short stacking energy: -93.349 Base-Backbone interact. energy: -0.801 local terms energy: -116.446962 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -20.692 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: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -372.952320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.952320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.384217 (E_RNA) where: Base-Base interactions energy: -249.565 where: short stacking energy: -101.703 Base-Backbone interact. energy: -0.195 local terms energy: -125.623535 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -539.879989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.879989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121697 (E_RNA) where: Base-Base interactions energy: -378.353 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.123 local terms energy: -166.645422 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -44.251 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: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -527.734903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.734903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025149 (E_RNA) where: Base-Base interactions energy: -379.942 where: short stacking energy: -145.643 Base-Backbone interact. energy: -1.447 local terms energy: -152.636414 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -43.533 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: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -510.964379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.964379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.239781 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.213 local terms energy: -143.557679 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -39.456 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -482.364237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.364237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.242373 (E_RNA) where: Base-Base interactions energy: -339.086 where: short stacking energy: -155.487 Base-Backbone interact. energy: -1.658 local terms energy: -147.498505 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -46.476 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -473.859481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.859481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.966240 (E_RNA) where: Base-Base interactions energy: -334.503 where: short stacking energy: -145.865 Base-Backbone interact. energy: -1.434 local terms energy: -142.028995 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -42.102 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -460.652384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.884050 (E_RNA) where: Base-Base interactions energy: -311.564 where: short stacking energy: -144.042 Base-Backbone interact. energy: -0.339 local terms energy: -154.981687 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -43.349 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -442.216624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.216624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.885549 (E_RNA) where: Base-Base interactions energy: -305.339 where: short stacking energy: -129.440 Base-Backbone interact. energy: -0.916 local terms energy: -142.630989 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -34.494 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -437.758396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.758396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.822895 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -122.203 Base-Backbone interact. energy: -0.252 local terms energy: -136.530412 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -34.622 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -308.828217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.828217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.964181 (E_RNA) where: Base-Base interactions energy: -206.574 where: short stacking energy: -72.472 Base-Backbone interact. energy: -1.239 local terms energy: -107.150987 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -13.965 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -382.992052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.992052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.130818 (E_RNA) where: Base-Base interactions energy: -267.891 where: short stacking energy: -101.079 Base-Backbone interact. energy: -1.409 local terms energy: -115.831455 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -32.043 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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -539.522794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542134 (E_RNA) where: Base-Base interactions energy: -388.926 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.294 local terms energy: -156.321953 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -542.989857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529184 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.984 local terms energy: -163.989072 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.102 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: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -514.186394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.186394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.533099 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -147.709 Base-Backbone interact. energy: -0.719 local terms energy: -137.603965 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -40.579 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: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -463.678427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.678427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.759362 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.281 local terms energy: -143.029923 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -36.570 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -464.187933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.187933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910475 (E_RNA) where: Base-Base interactions energy: -321.566 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.843 local terms energy: -149.501200 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -36.298 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -466.335916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.335916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.536606 (E_RNA) where: Base-Base interactions energy: -310.359 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.312 local terms energy: -161.865336 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -465.246334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.246334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.187683 (E_RNA) where: Base-Base interactions energy: -339.919 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.598 local terms energy: -131.670649 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -32.013 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -390.745504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.745504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.428239 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -120.940 Base-Backbone interact. energy: -0.234 local terms energy: -123.733773 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 2.683 (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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -351.544732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.544732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.196362 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -99.495 Base-Backbone interact. energy: -1.533 local terms energy: -108.223125 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -301.523185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.523185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.086351 (E_RNA) where: Base-Base interactions energy: -199.966 where: short stacking energy: -85.440 Base-Backbone interact. energy: -2.459 local terms energy: -101.661324 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -12.401 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -541.084778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.084778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.877982 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.690 local terms energy: -151.909214 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -44.858 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: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -528.586813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.586813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.874286 (E_RNA) where: Base-Base interactions energy: -380.010 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.748 local terms energy: -153.116405 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -516.091521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.091521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.598640 (E_RNA) where: Base-Base interactions energy: -365.824 where: short stacking energy: -139.346 Base-Backbone interact. energy: -0.660 local terms energy: -155.113852 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -41.418 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: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -471.619818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.678949 (E_RNA) where: Base-Base interactions energy: -318.396 where: short stacking energy: -134.283 Base-Backbone interact. energy: -0.382 local terms energy: -156.901327 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -491.249663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.249663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.130418 (E_RNA) where: Base-Base interactions energy: -357.424 where: short stacking energy: -143.875 Base-Backbone interact. energy: -0.566 local terms energy: -142.140379 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -474.877441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.877441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.409692 (E_RNA) where: Base-Base interactions energy: -334.336 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.692 local terms energy: -147.382138 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -443.816548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.816548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.233781 (E_RNA) where: Base-Base interactions energy: -306.130 where: short stacking energy: -136.276 Base-Backbone interact. energy: -1.570 local terms energy: -137.533927 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -35.994 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -390.330893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.330893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.024314 (E_RNA) where: Base-Base interactions energy: -282.342 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.521 local terms energy: -111.161967 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -400.131639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.131639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.506336 (E_RNA) where: Base-Base interactions energy: -275.221 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.157 local terms energy: -128.128687 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -308.899284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.899284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.853891 (E_RNA) where: Base-Base interactions energy: -222.009 where: short stacking energy: -78.116 Base-Backbone interact. energy: -1.091 local terms energy: -86.754222 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -536.586030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.586030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.157696 (E_RNA) where: Base-Base interactions energy: -381.595 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.213 local terms energy: -160.349986 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -532.158610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.158610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.645688 (E_RNA) where: Base-Base interactions energy: -386.813 where: short stacking energy: -158.587 Base-Backbone interact. energy: 4.900 local terms energy: -156.731923 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -534.465076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.465076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.844524 (E_RNA) where: Base-Base interactions energy: -380.175 where: short stacking energy: -159.375 Base-Backbone interact. energy: -1.070 local terms energy: -159.599401 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -479.452592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.452592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.931005 (E_RNA) where: Base-Base interactions energy: -333.913 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.387 local terms energy: -149.630840 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -477.829562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.829562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.778312 (E_RNA) where: Base-Base interactions energy: -353.342 where: short stacking energy: -143.601 Base-Backbone interact. energy: -0.590 local terms energy: -132.846653 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -491.981881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.981881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.552690 (E_RNA) where: Base-Base interactions energy: -356.498 where: short stacking energy: -134.578 Base-Backbone interact. energy: 1.631 local terms energy: -142.685588 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -40.808 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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -414.936470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.936470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.028538 (E_RNA) where: Base-Base interactions energy: -296.393 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.610 local terms energy: -120.025580 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -26.932 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -455.328294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.328294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.255470 (E_RNA) where: Base-Base interactions energy: -320.172 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.181 local terms energy: -139.902059 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -38.037 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -403.841889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.841889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.160498 (E_RNA) where: Base-Base interactions energy: -276.311 where: short stacking energy: -122.543 Base-Backbone interact. energy: -2.022 local terms energy: -126.828087 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -326.542758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.542758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.498188 (E_RNA) where: Base-Base interactions energy: -215.132 where: short stacking energy: -87.973 Base-Backbone interact. energy: -1.030 local terms energy: -115.336444 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -12.339 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: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -528.598541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.598541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.215257 (E_RNA) where: Base-Base interactions energy: -370.401 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.361 local terms energy: -165.453378 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -523.208805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.208805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.041328 (E_RNA) where: Base-Base interactions energy: -372.023 where: short stacking energy: -142.336 Base-Backbone interact. energy: -0.823 local terms energy: -157.194802 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -512.157329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.157329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.634237 (E_RNA) where: Base-Base interactions energy: -357.600 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.280 local terms energy: -161.754958 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -43.798 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: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -495.255777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.255777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.057509 (E_RNA) where: Base-Base interactions energy: -352.512 where: short stacking energy: -143.256 Base-Backbone interact. energy: -0.200 local terms energy: -150.345750 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -484.538356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.538356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.814385 (E_RNA) where: Base-Base interactions energy: -335.300 where: short stacking energy: -147.805 Base-Backbone interact. energy: 0.027 local terms energy: -156.541140 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -42.260 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -498.297865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.297865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.021289 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.060 local terms energy: -145.811755 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -40.050 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -411.654847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.654847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.863865 (E_RNA) where: Base-Base interactions energy: -290.911 where: short stacking energy: -125.247 Base-Backbone interact. energy: -0.167 local terms energy: -123.786041 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -437.553395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.553395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.828068 (E_RNA) where: Base-Base interactions energy: -309.673 where: short stacking energy: -127.185 Base-Backbone interact. energy: -1.465 local terms energy: -132.690368 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -34.702 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -396.223900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.223900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.357097 (E_RNA) where: Base-Base interactions energy: -275.987 where: short stacking energy: -124.579 Base-Backbone interact. energy: -1.060 local terms energy: -121.310187 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -355.453176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.453176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749613 (E_RNA) where: Base-Base interactions energy: -246.357 where: short stacking energy: -107.527 Base-Backbone interact. energy: 3.712 local terms energy: -117.105140 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -536.684390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.684390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.696832 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.733 local terms energy: -167.075971 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -507.583153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.583153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.003925 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.222 local terms energy: -141.006003 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -519.165043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.165043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670716 (E_RNA) where: Base-Base interactions energy: -364.146 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.574 local terms energy: -160.950407 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.708 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: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -489.892502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.589129 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.132 local terms energy: -154.905373 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -493.413419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.413419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.793768 (E_RNA) where: Base-Base interactions energy: -352.275 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.792 local terms energy: -144.726304 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -46.771 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -467.575180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.575180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.060280 (E_RNA) where: Base-Base interactions energy: -324.639 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.276 local terms energy: -149.145276 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -481.098913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.098913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.205034 (E_RNA) where: Base-Base interactions energy: -340.918 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.067 local terms energy: -146.219642 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -411.002238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.002238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.103690 (E_RNA) where: Base-Base interactions energy: -288.485 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.856 local terms energy: -129.763206 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 8.101 (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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -402.488507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.488507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.418508 (E_RNA) where: Base-Base interactions energy: -273.313 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.116 local terms energy: -132.990269 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -37.127 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -342.188697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.188697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.961025 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.324 local terms energy: -107.150072 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 2.772 (S_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: 265 Temperature: 0.900000 Total energy: -549.521884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.927319 (E_RNA) where: Base-Base interactions energy: -388.115 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.300 local terms energy: -169.512618 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 8.405 (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: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -522.912789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.912789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.930689 (E_RNA) where: Base-Base interactions energy: -361.021 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.044 local terms energy: -167.866201 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -520.251330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.251330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.616960 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -153.590 Base-Backbone interact. energy: 0.067 local terms energy: -159.347225 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -47.335 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: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -495.332279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.332279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.816816 (E_RNA) where: Base-Base interactions energy: -349.721 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.111 local terms energy: -148.985026 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -476.604533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.604533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.729331 (E_RNA) where: Base-Base interactions energy: -337.422 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.444 local terms energy: -143.863409 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -43.589 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -478.384412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.384412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.802444 (E_RNA) where: Base-Base interactions energy: -348.389 where: short stacking energy: -151.269 Base-Backbone interact. energy: -1.188 local terms energy: -137.225925 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -461.899606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.899606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.242471 (E_RNA) where: Base-Base interactions energy: -327.010 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.320 local terms energy: -142.912365 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -426.874018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.874018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.207896 (E_RNA) where: Base-Base interactions energy: -300.556 where: short stacking energy: -127.467 Base-Backbone interact. energy: -0.719 local terms energy: -131.933612 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -34.089 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -431.041291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.041291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.882264 (E_RNA) where: Base-Base interactions energy: -291.000 where: short stacking energy: -123.977 Base-Backbone interact. energy: -1.068 local terms energy: -146.814754 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 7.841 (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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -343.863609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.863609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.279211 (E_RNA) where: Base-Base interactions energy: -225.966 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.129 local terms energy: -122.184042 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -527.782376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.782376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.563943 (E_RNA) where: Base-Base interactions energy: -370.003 where: short stacking energy: -156.168 Base-Backbone interact. energy: -2.480 local terms energy: -161.081053 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -47.114 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -513.197166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.197166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736220 (E_RNA) where: Base-Base interactions energy: -362.480 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.149 local terms energy: -156.107288 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -45.301 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: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -503.357323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.357323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.189624 (E_RNA) where: Base-Base interactions energy: -347.472 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.016 local terms energy: -163.701461 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -511.114743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.114743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.333562 (E_RNA) where: Base-Base interactions energy: -352.157 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.497 local terms energy: -165.679102 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.779 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -474.985443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.985443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.573819 (E_RNA) where: Base-Base interactions energy: -330.557 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.004 local terms energy: -152.012689 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -468.822237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.822237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.513988 (E_RNA) where: Base-Base interactions energy: -334.804 where: short stacking energy: -144.594 Base-Backbone interact. energy: -0.513 local terms energy: -139.197449 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -456.388407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.388407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.179477 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -138.689 Base-Backbone interact. energy: -0.400 local terms energy: -133.610425 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -437.531559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.531559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.994587 (E_RNA) where: Base-Base interactions energy: -312.127 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.063 local terms energy: -131.804462 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -34.139 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: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -396.301511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.301511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.406427 (E_RNA) where: Base-Base interactions energy: -263.858 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.018 local terms energy: -133.530140 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 1.105 (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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -344.945439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.945439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.655876 (E_RNA) where: Base-Base interactions energy: -244.432 where: short stacking energy: -104.966 Base-Backbone interact. energy: 0.698 local terms energy: -105.921571 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 4.710 (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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -532.872170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.872170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.071820 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.085 local terms energy: -155.346719 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -45.653 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: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -523.937729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.937729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.369301 (E_RNA) where: Base-Base interactions energy: -364.633 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.110 local terms energy: -162.626117 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -520.069820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.069820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.415087 (E_RNA) where: Base-Base interactions energy: -368.913 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.166 local terms energy: -157.336536 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -497.332760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.332760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.503809 (E_RNA) where: Base-Base interactions energy: -343.905 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.028 local terms energy: -157.570365 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -43.227 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -504.942486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.942486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.288375 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.466 local terms energy: -146.886119 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -454.970997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.970997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.266655 (E_RNA) where: Base-Base interactions energy: -331.480 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.694 local terms energy: -126.091871 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -442.517414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.517414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.923615 (E_RNA) where: Base-Base interactions energy: -322.742 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.761 local terms energy: -126.420323 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -44.345 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -430.102821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.102821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.595507 (E_RNA) where: Base-Base interactions energy: -292.861 where: short stacking energy: -122.346 Base-Backbone interact. energy: -1.571 local terms energy: -137.164265 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -395.359107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.359107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784426 (E_RNA) where: Base-Base interactions energy: -270.171 where: short stacking energy: -109.539 Base-Backbone interact. energy: -0.187 local terms energy: -126.426267 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -349.271718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.271718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.190989 (E_RNA) where: Base-Base interactions energy: -241.341 where: short stacking energy: -102.697 Base-Backbone interact. energy: -0.073 local terms energy: -112.777359 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -22.195 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: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -540.540817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.540817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.359775 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.014 local terms energy: -179.657486 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -518.570368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.570368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678560 (E_RNA) where: Base-Base interactions energy: -362.708 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.050 local terms energy: -159.919939 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -527.856745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.856745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.775044 (E_RNA) where: Base-Base interactions energy: -376.104 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.100 local terms energy: -155.571401 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -508.421124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.421124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.240334 (E_RNA) where: Base-Base interactions energy: -359.608 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.265 local terms energy: -154.368233 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -503.280204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.280204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.475214 (E_RNA) where: Base-Base interactions energy: -360.882 where: short stacking energy: -144.606 Base-Backbone interact. energy: -1.494 local terms energy: -146.099051 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -41.809 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: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -456.355275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.355275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.879769 (E_RNA) where: Base-Base interactions energy: -318.691 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.655 local terms energy: -143.533733 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -435.672234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.672234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.343666 (E_RNA) where: Base-Base interactions energy: -300.711 where: short stacking energy: -127.079 Base-Backbone interact. energy: -1.637 local terms energy: -135.995141 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -424.106638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.106638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.132140 (E_RNA) where: Base-Base interactions energy: -300.114 where: short stacking energy: -119.912 Base-Backbone interact. energy: -0.064 local terms energy: -127.954136 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -35.303 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -354.150344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.150344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.321916 (E_RNA) where: Base-Base interactions energy: -241.161 where: short stacking energy: -104.152 Base-Backbone interact. energy: -0.357 local terms energy: -120.803501 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -375.739135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.739135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.433156 (E_RNA) where: Base-Base interactions energy: -238.578 where: short stacking energy: -99.587 Base-Backbone interact. energy: -0.392 local terms energy: -137.463169 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -537.083546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.083546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.656258 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.370 local terms energy: -170.397915 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -48.216 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -547.116686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.116686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633094 (E_RNA) where: Base-Base interactions energy: -379.829 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.926 local terms energy: -171.878500 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.464 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -511.185856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.185856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149009 (E_RNA) where: Base-Base interactions energy: -349.644 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.474 local terms energy: -167.030733 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -45.600 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -509.060884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.060884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.539953 (E_RNA) where: Base-Base interactions energy: -363.496 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.376 local terms energy: -150.668156 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -500.246371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.246371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.625255 (E_RNA) where: Base-Base interactions energy: -365.544 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.114 local terms energy: -139.966906 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -461.138154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.370933 (E_RNA) where: Base-Base interactions energy: -317.542 where: short stacking energy: -134.306 Base-Backbone interact. energy: -0.213 local terms energy: -149.616569 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -449.244989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.244989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.994099 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.114 local terms energy: -129.568603 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -423.488237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.488237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.700658 (E_RNA) where: Base-Base interactions energy: -289.368 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.409 local terms energy: -136.924525 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -367.969697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.969697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147433 (E_RNA) where: Base-Base interactions energy: -258.070 where: short stacking energy: -97.094 Base-Backbone interact. energy: -0.186 local terms energy: -111.892361 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -350.665656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.665656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.226910 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -99.469 Base-Backbone interact. energy: -0.900 local terms energy: -114.629010 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -539.960619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.960619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656360 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.003 local terms energy: -163.420079 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.737 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: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -533.570978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.570978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.762686 (E_RNA) where: Base-Base interactions energy: -379.416 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.146 local terms energy: -160.200833 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -504.642528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.357926 (E_RNA) where: Base-Base interactions energy: -358.430 where: short stacking energy: -145.823 Base-Backbone interact. energy: 0.032 local terms energy: -152.959924 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -48.086 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: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -493.917671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.917671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.030418 (E_RNA) where: Base-Base interactions energy: -357.209 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.078 local terms energy: -142.743401 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -37.180 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -491.346467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.346467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.045685 (E_RNA) where: Base-Base interactions energy: -343.811 where: short stacking energy: -144.695 Base-Backbone interact. energy: -0.135 local terms energy: -154.100078 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -472.212256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.212256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.961886 (E_RNA) where: Base-Base interactions energy: -328.487 where: short stacking energy: -149.943 Base-Backbone interact. energy: -1.790 local terms energy: -148.684588 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -46.090 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -436.976738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.976738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.336373 (E_RNA) where: Base-Base interactions energy: -294.612 where: short stacking energy: -126.107 Base-Backbone interact. energy: 0.535 local terms energy: -145.258852 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -436.640358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.640358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.233621 (E_RNA) where: Base-Base interactions energy: -314.918 where: short stacking energy: -130.484 Base-Backbone interact. energy: -0.737 local terms energy: -128.578957 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -31.331 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -377.199591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.199591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.984756 (E_RNA) where: Base-Base interactions energy: -256.156 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.742 local terms energy: -122.086667 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -23.095 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -354.785038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.785038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.657733 (E_RNA) where: Base-Base interactions energy: -237.723 where: short stacking energy: -93.663 Base-Backbone interact. energy: -0.300 local terms energy: -117.634948 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -531.327119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.327119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997456 (E_RNA) where: Base-Base interactions energy: -366.686 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.010 local terms energy: -168.301151 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.830 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -510.096401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.096401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.320490 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.152 local terms energy: -151.614077 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -534.230598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.230598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.998916 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.313 local terms energy: -161.307886 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -479.122235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.122235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.836707 (E_RNA) where: Base-Base interactions energy: -340.043 where: short stacking energy: -148.471 Base-Backbone interact. energy: -0.153 local terms energy: -145.641417 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -492.181061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.181061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.831494 (E_RNA) where: Base-Base interactions energy: -346.588 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.101 local terms energy: -151.142289 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -45.850 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -501.605333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.605333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.625057 (E_RNA) where: Base-Base interactions energy: -344.194 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.037 local terms energy: -163.394486 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -52.113 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -439.209372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.209372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.132018 (E_RNA) where: Base-Base interactions energy: -293.220 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.462 local terms energy: -148.449330 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -422.203210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.203210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.744310 (E_RNA) where: Base-Base interactions energy: -299.082 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.413 local terms energy: -131.248993 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 8.541 (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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -389.713897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.713897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.179171 (E_RNA) where: Base-Base interactions energy: -268.785 where: short stacking energy: -111.128 Base-Backbone interact. energy: 0.175 local terms energy: -124.569349 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -355.293321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.293321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.123739 (E_RNA) where: Base-Base interactions energy: -241.719 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.634 local terms energy: -115.770945 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -531.789284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.789284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.690853 (E_RNA) where: Base-Base interactions energy: -370.291 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.008 local terms energy: -165.392079 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -45.341 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -530.126889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.178919 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.021 local terms energy: -155.613624 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -525.523011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.523011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.577622 (E_RNA) where: Base-Base interactions energy: -375.644 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.593 local terms energy: -155.340445 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -491.221429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.221429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400453 (E_RNA) where: Base-Base interactions energy: -341.265 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.082 local terms energy: -158.053303 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -494.572293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.572293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.187081 (E_RNA) where: Base-Base interactions energy: -350.135 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.033 local terms energy: -150.019173 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -461.714781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.714781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.994912 (E_RNA) where: Base-Base interactions energy: -329.162 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.173 local terms energy: -136.659277 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.846 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -456.983748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.983748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.428625 (E_RNA) where: Base-Base interactions energy: -331.874 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.071 local terms energy: -131.483969 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -37.738 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -397.669585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.669585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.795854 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -121.875 Base-Backbone interact. energy: 0.132 local terms energy: -121.091173 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -405.204877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.204877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.703607 (E_RNA) where: Base-Base interactions energy: -282.945 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.550 local terms energy: -123.208651 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -363.610154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.610154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.718154 (E_RNA) where: Base-Base interactions energy: -247.770 where: short stacking energy: -112.471 Base-Backbone interact. energy: -1.593 local terms energy: -115.355789 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 1.108 (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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -536.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.542594 (E_RNA) where: Base-Base interactions energy: -370.591 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.006 local terms energy: -171.945044 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -509.906629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.906629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.082535 (E_RNA) where: Base-Base interactions energy: -351.532 where: short stacking energy: -140.842 Base-Backbone interact. energy: -1.258 local terms energy: -163.293311 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -526.123906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.123906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.185708 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.753 local terms energy: -159.706822 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -45.891 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -486.674859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.674859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.232031 (E_RNA) where: Base-Base interactions energy: -348.870 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.643 local terms energy: -142.718883 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -38.135 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -495.580783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.580783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.519625 (E_RNA) where: Base-Base interactions energy: -351.538 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.284 local terms energy: -149.696934 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -464.926538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.926538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.274148 (E_RNA) where: Base-Base interactions energy: -316.373 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.923 local terms energy: -150.978091 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -471.082553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.082553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.939729 (E_RNA) where: Base-Base interactions energy: -325.684 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.509 local terms energy: -151.745915 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -398.649317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.649317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.099509 (E_RNA) where: Base-Base interactions energy: -274.314 where: short stacking energy: -114.896 Base-Backbone interact. energy: -0.599 local terms energy: -125.186926 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 1.450 (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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -398.863227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.863227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.772376 (E_RNA) where: Base-Base interactions energy: -263.357 where: short stacking energy: -116.947 Base-Backbone interact. energy: -1.186 local terms energy: -138.229074 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -390.496779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.496779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.748548 (E_RNA) where: Base-Base interactions energy: -280.657 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.087 local terms energy: -112.004461 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -540.664994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.664994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583536 (E_RNA) where: Base-Base interactions energy: -372.662 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.903 local terms energy: -172.018457 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.854 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -515.355135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.355135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.073479 (E_RNA) where: Base-Base interactions energy: -360.368 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.710 local terms energy: -161.994987 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -515.508770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.508770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441385 (E_RNA) where: Base-Base interactions energy: -360.983 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.191 local terms energy: -161.267357 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -41.702 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -510.094169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.094169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629541 (E_RNA) where: Base-Base interactions energy: -365.679 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.292 local terms energy: -147.658798 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -42.992 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -496.048182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.048182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676332 (E_RNA) where: Base-Base interactions energy: -360.790 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.409 local terms energy: -139.476852 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -42.251 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: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -444.476946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.476946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.356739 (E_RNA) where: Base-Base interactions energy: -301.048 where: short stacking energy: -120.557 Base-Backbone interact. energy: -1.327 local terms energy: -145.982059 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -453.578989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.578989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.995950 (E_RNA) where: Base-Base interactions energy: -310.878 where: short stacking energy: -143.390 Base-Backbone interact. energy: -1.295 local terms energy: -147.823266 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -395.364288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.364288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.453284 (E_RNA) where: Base-Base interactions energy: -269.352 where: short stacking energy: -111.759 Base-Backbone interact. energy: -0.637 local terms energy: -126.464456 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -394.820574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.820574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.013739 (E_RNA) where: Base-Base interactions energy: -279.585 where: short stacking energy: -116.201 Base-Backbone interact. energy: -1.179 local terms energy: -116.249705 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 2.193 (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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -386.443521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.443521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.257274 (E_RNA) where: Base-Base interactions energy: -261.352 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.541 local terms energy: -126.364582 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -21.539 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -543.902014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.763232 (E_RNA) where: Base-Base interactions energy: -378.329 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.089 local terms energy: -170.345066 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.343 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -533.488146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.488146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.913873 (E_RNA) where: Base-Base interactions energy: -369.618 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.221 local terms energy: -168.074516 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -515.161419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.161419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.437757 (E_RNA) where: Base-Base interactions energy: -377.728 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.380 local terms energy: -143.329455 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -47.080 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -509.484023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.484023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.380147 (E_RNA) where: Base-Base interactions energy: -370.485 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.247 local terms energy: -145.647867 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -505.316160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.316160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.187087 (E_RNA) where: Base-Base interactions energy: -364.104 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.054 local terms energy: -145.028986 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -478.265022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.265022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.750856 (E_RNA) where: Base-Base interactions energy: -339.042 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.038 local terms energy: -143.670075 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 4.486 (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: 275 Temperature: 1.200000 Total energy: -437.522572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.522572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.805090 (E_RNA) where: Base-Base interactions energy: -309.953 where: short stacking energy: -130.126 Base-Backbone interact. energy: -0.365 local terms energy: -135.487472 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -401.697965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.697965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.879853 (E_RNA) where: Base-Base interactions energy: -278.297 where: short stacking energy: -117.602 Base-Backbone interact. energy: -0.257 local terms energy: -126.325176 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -411.298973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.298973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.271701 (E_RNA) where: Base-Base interactions energy: -280.851 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.244 local terms energy: -132.177047 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 1.973 (S_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: 275 Temperature: 1.350000 Total energy: -396.515889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.515889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.024391 (E_RNA) where: Base-Base interactions energy: -290.539 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.586 local terms energy: -109.899995 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -28.365 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -538.544578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.544578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597577 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.999 local terms energy: -158.857300 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -541.980591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040414 (E_RNA) where: Base-Base interactions energy: -381.876 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.053 local terms energy: -165.111663 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -521.389909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.389909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.444146 (E_RNA) where: Base-Base interactions energy: -359.456 where: short stacking energy: -151.041 Base-Backbone interact. energy: 0.632 local terms energy: -168.619572 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -46.877 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: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -489.664529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.664529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.601500 (E_RNA) where: Base-Base interactions energy: -343.567 where: short stacking energy: -147.399 Base-Backbone interact. energy: 0.651 local terms energy: -154.686346 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -483.405649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.405649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.939889 (E_RNA) where: Base-Base interactions energy: -341.600 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.786 local terms energy: -147.553817 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -43.317 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -482.312891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.312891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.485649 (E_RNA) where: Base-Base interactions energy: -338.332 where: short stacking energy: -138.717 Base-Backbone interact. energy: 0.703 local terms energy: -148.856801 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -445.872023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.872023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.550869 (E_RNA) where: Base-Base interactions energy: -309.813 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.482 local terms energy: -143.255572 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -429.523187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.523187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.049428 (E_RNA) where: Base-Base interactions energy: -303.325 where: short stacking energy: -125.640 Base-Backbone interact. energy: 1.459 local terms energy: -128.183435 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -405.215049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.215049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.554996 (E_RNA) where: Base-Base interactions energy: -294.734 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.311 local terms energy: -116.509578 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -29.273 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -401.462573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.462573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.587226 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -112.985 Base-Backbone interact. energy: -1.078 local terms energy: -135.254581 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -538.063676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.063676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168223 (E_RNA) where: Base-Base interactions energy: -381.678 where: short stacking energy: -153.742 Base-Backbone interact. energy: -0.542 local terms energy: -161.948302 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -45.687 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -524.249604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153301 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.496 local terms energy: -158.606611 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -527.821937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.821937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.297383 (E_RNA) where: Base-Base interactions energy: -368.993 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.338 local terms energy: -162.965876 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 4.475 (S_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: 277 Temperature: 1.050000 Total energy: -495.105876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.105876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.409665 (E_RNA) where: Base-Base interactions energy: -355.336 where: short stacking energy: -149.025 Base-Backbone interact. energy: -1.258 local terms energy: -146.815891 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 8.304 (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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -471.433589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.433589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.502514 (E_RNA) where: Base-Base interactions energy: -335.917 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.102 local terms energy: -144.484048 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 9.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -462.398879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.398879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.469593 (E_RNA) where: Base-Base interactions energy: -322.979 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.090 local terms energy: -145.401356 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -41.793 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -449.683841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.683841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.597066 (E_RNA) where: Base-Base interactions energy: -314.349 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.768 local terms energy: -140.480505 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -42.102 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -431.593775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.593775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.593140 (E_RNA) where: Base-Base interactions energy: -296.605 where: short stacking energy: -124.411 Base-Backbone interact. energy: -1.571 local terms energy: -140.416685 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -405.475948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.475948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.188135 (E_RNA) where: Base-Base interactions energy: -285.559 where: short stacking energy: -114.121 Base-Backbone interact. energy: -0.421 local terms energy: -121.207444 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -32.439 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: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -371.358527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.358527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.627725 (E_RNA) where: Base-Base interactions energy: -260.536 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.660 local terms energy: -111.431722 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 1.269 (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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -546.166134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.166134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.782885 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.304 local terms energy: -166.271993 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -514.356069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.356069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049870 (E_RNA) where: Base-Base interactions energy: -364.884 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.578 local terms energy: -154.587545 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -500.081710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.551897 (E_RNA) where: Base-Base interactions energy: -357.616 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.613 local terms energy: -148.322409 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -497.028640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.028640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.799078 (E_RNA) where: Base-Base interactions energy: -350.702 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.138 local terms energy: -152.958994 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -462.643197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.643197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.469025 (E_RNA) where: Base-Base interactions energy: -332.529 where: short stacking energy: -139.389 Base-Backbone interact. energy: 0.432 local terms energy: -136.371904 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -36.275 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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -457.240097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.240097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.444629 (E_RNA) where: Base-Base interactions energy: -318.861 where: short stacking energy: -129.550 Base-Backbone interact. energy: -0.491 local terms energy: -145.093388 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -41.298 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -447.725293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.725293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.812916 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.266 local terms energy: -134.320055 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -35.913 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -451.256048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.256048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.594534 (E_RNA) where: Base-Base interactions energy: -319.911 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.232 local terms energy: -132.451702 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -382.193291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.193291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.657043 (E_RNA) where: Base-Base interactions energy: -265.024 where: short stacking energy: -104.808 Base-Backbone interact. energy: -0.838 local terms energy: -118.795206 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -376.465824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.465824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.272488 (E_RNA) where: Base-Base interactions energy: -257.541 where: short stacking energy: -101.291 Base-Backbone interact. energy: -0.330 local terms energy: -120.401269 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -20.551 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -544.383384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.383384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.284765 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.891 local terms energy: -165.105990 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -45.532 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: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -529.697183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739385 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.124 local terms energy: -160.592295 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -501.141817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.141817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.837070 (E_RNA) where: Base-Base interactions energy: -350.078 where: short stacking energy: -150.869 Base-Backbone interact. energy: -1.280 local terms energy: -157.479632 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -39.854 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -482.364449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.364449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398244 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.254 local terms energy: -146.446829 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -502.333805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.333805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.986869 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.006 local terms energy: -145.743999 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -47.622 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -467.020290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.020290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.028600 (E_RNA) where: Base-Base interactions energy: -338.292 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.113 local terms energy: -135.623566 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -444.906170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.906170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.688470 (E_RNA) where: Base-Base interactions energy: -322.346 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.630 local terms energy: -131.712386 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -412.553038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.553038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.451321 (E_RNA) where: Base-Base interactions energy: -285.136 where: short stacking energy: -125.446 Base-Backbone interact. energy: 0.189 local terms energy: -129.504834 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 1.898 (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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -431.955472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.955472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.928312 (E_RNA) where: Base-Base interactions energy: -305.154 where: short stacking energy: -136.116 Base-Backbone interact. energy: 0.985 local terms energy: -132.759212 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -379.974061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.974061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.529890 (E_RNA) where: Base-Base interactions energy: -261.164 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.099 local terms energy: -120.267175 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -28.663 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: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -538.559965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.559965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690479 (E_RNA) where: Base-Base interactions energy: -385.505 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.138 local terms energy: -160.048378 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -532.865027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.865027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.687994 (E_RNA) where: Base-Base interactions energy: -377.408 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.329 local terms energy: -160.951321 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.702 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: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -508.379186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.379186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.129139 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.518 local terms energy: -145.192076 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -43.287 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -475.932779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.932779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.431041 (E_RNA) where: Base-Base interactions energy: -328.931 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.386 local terms energy: -153.114557 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -41.971 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -477.303738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.303738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.002585 (E_RNA) where: Base-Base interactions energy: -337.614 where: short stacking energy: -141.335 Base-Backbone interact. energy: -2.152 local terms energy: -145.237248 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -461.284532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.284532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.187771 (E_RNA) where: Base-Base interactions energy: -326.254 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.169 local terms energy: -141.765170 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -42.481 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: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -430.890951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.890951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.279074 (E_RNA) where: Base-Base interactions energy: -281.894 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.539 local terms energy: -149.845991 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -415.959254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.959254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.497846 (E_RNA) where: Base-Base interactions energy: -286.485 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.108 local terms energy: -130.904337 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -419.293366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.293366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.877081 (E_RNA) where: Base-Base interactions energy: -298.700 where: short stacking energy: -118.736 Base-Backbone interact. energy: -0.228 local terms energy: -123.949098 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -371.985421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.985421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.742477 (E_RNA) where: Base-Base interactions energy: -253.844 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.643 local terms energy: -121.255737 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -541.156201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.156201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040539 (E_RNA) where: Base-Base interactions energy: -384.977 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.452 local terms energy: -163.611581 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 7.884 (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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -534.396037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.396037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.525959 (E_RNA) where: Base-Base interactions energy: -369.644 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.277 local terms energy: -169.604660 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.419 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -488.300084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.300084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.190640 (E_RNA) where: Base-Base interactions energy: -349.755 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.307 local terms energy: -142.128166 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -40.941 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: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -488.358546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.358546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.827398 (E_RNA) where: Base-Base interactions energy: -356.882 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.646 local terms energy: -136.299788 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -45.473 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: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -473.718385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.718385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.552073 (E_RNA) where: Base-Base interactions energy: -323.965 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.033 local terms energy: -153.554038 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -466.032883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.032883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.299335 (E_RNA) where: Base-Base interactions energy: -331.667 where: short stacking energy: -147.336 Base-Backbone interact. energy: -0.413 local terms energy: -142.219401 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -439.731301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.731301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.000163 (E_RNA) where: Base-Base interactions energy: -308.435 where: short stacking energy: -131.484 Base-Backbone interact. energy: -0.072 local terms energy: -133.492658 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -39.302 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -411.531789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.531789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.399087 (E_RNA) where: Base-Base interactions energy: -287.849 where: short stacking energy: -118.965 Base-Backbone interact. energy: 0.606 local terms energy: -126.156018 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -32.901 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: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -395.219542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.219542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.724534 (E_RNA) where: Base-Base interactions energy: -263.171 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.016 local terms energy: -132.538004 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -357.290615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.290615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.942812 (E_RNA) where: Base-Base interactions energy: -260.131 where: short stacking energy: -103.761 Base-Backbone interact. energy: 0.288 local terms energy: -99.099528 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -529.428723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.428723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.896905 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.175 local terms energy: -162.896885 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 9.468 (S_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: 282 Temperature: 0.950000 Total energy: -520.740366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.740366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.383405 (E_RNA) where: Base-Base interactions energy: -380.715 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.312 local terms energy: -143.356339 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -41.593 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -502.935134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.935134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.722608 (E_RNA) where: Base-Base interactions energy: -346.443 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.375 local terms energy: -162.903922 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -46.318 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: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -480.701101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.701101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.206933 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.354 local terms energy: -143.810762 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -37.335 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -470.077552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.077552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.089366 (E_RNA) where: Base-Base interactions energy: -323.263 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.395 local terms energy: -152.430832 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -449.452752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.452752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.600471 (E_RNA) where: Base-Base interactions energy: -308.368 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.189 local terms energy: -147.044054 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -418.087665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.087665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.523784 (E_RNA) where: Base-Base interactions energy: -294.714 where: short stacking energy: -127.096 Base-Backbone interact. energy: 0.280 local terms energy: -125.089432 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 1.436 (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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -405.805652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.805652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.214980 (E_RNA) where: Base-Base interactions energy: -289.432 where: short stacking energy: -130.041 Base-Backbone interact. energy: -0.737 local terms energy: -119.046421 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 3.409 (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: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -376.136979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.136979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.024365 (E_RNA) where: Base-Base interactions energy: -265.285 where: short stacking energy: -106.490 Base-Backbone interact. energy: -1.714 local terms energy: -113.025777 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -27.171 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: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -374.047351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.047351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.697782 (E_RNA) where: Base-Base interactions energy: -259.761 where: short stacking energy: -105.206 Base-Backbone interact. energy: -1.081 local terms energy: -115.856027 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -20.225 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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -535.866356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.866356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.313349 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.248 local terms energy: -165.888034 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -544.171426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858618 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.558 local terms energy: -161.654481 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -482.379954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.379954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.820210 (E_RNA) where: Base-Base interactions energy: -331.662 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.252 local terms energy: -157.906335 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 7.440 (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: 283 Temperature: 1.050000 Total energy: -503.671257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.671257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.667853 (E_RNA) where: Base-Base interactions energy: -360.000 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.097 local terms energy: -149.570631 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -478.002780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.002780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.737944 (E_RNA) where: Base-Base interactions energy: -342.230 where: short stacking energy: -144.409 Base-Backbone interact. energy: 1.660 local terms energy: -142.167957 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -474.611292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.611292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.156745 (E_RNA) where: Base-Base interactions energy: -326.831 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.010 local terms energy: -152.315695 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -429.949597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.949597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.543233 (E_RNA) where: Base-Base interactions energy: -296.150 where: short stacking energy: -141.260 Base-Backbone interact. energy: 0.041 local terms energy: -135.434597 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -400.026914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.026914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.556482 (E_RNA) where: Base-Base interactions energy: -292.063 where: short stacking energy: -111.816 Base-Backbone interact. energy: -1.277 local terms energy: -108.216464 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -25.653 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: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -413.006172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.006172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.762186 (E_RNA) where: Base-Base interactions energy: -271.971 where: short stacking energy: -121.917 Base-Backbone interact. energy: -2.411 local terms energy: -140.380794 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -370.276396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.276396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.369771 (E_RNA) where: Base-Base interactions energy: -264.725 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.822 local terms energy: -108.823046 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -25.403 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -549.276284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.587765 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.414 local terms energy: -169.568796 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -528.617872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.617872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.579888 (E_RNA) where: Base-Base interactions energy: -375.014 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.347 local terms energy: -158.218925 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -515.769596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.769596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.473136 (E_RNA) where: Base-Base interactions energy: -359.596 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.557 local terms energy: -162.320167 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -477.820027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.820027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.045467 (E_RNA) where: Base-Base interactions energy: -342.735 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.797 local terms energy: -139.513775 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -495.303901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.303901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.215646 (E_RNA) where: Base-Base interactions energy: -349.537 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.507 local terms energy: -153.172371 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -45.996 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: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -471.925257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.925257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.905207 (E_RNA) where: Base-Base interactions energy: -331.978 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.443 local terms energy: -145.484213 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -39.938 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -441.437727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.437727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.889177 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -129.972 Base-Backbone interact. energy: 0.252 local terms energy: -127.559402 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -393.955721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.955721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.568227 (E_RNA) where: Base-Base interactions energy: -273.702 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.321 local terms energy: -121.545788 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 1.613 (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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -397.920327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.920327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.406732 (E_RNA) where: Base-Base interactions energy: -284.182 where: short stacking energy: -117.730 Base-Backbone interact. energy: -1.437 local terms energy: -115.787313 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -357.226777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.226777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.558142 (E_RNA) where: Base-Base interactions energy: -252.429 where: short stacking energy: -104.934 Base-Backbone interact. energy: 1.341 local terms energy: -109.470441 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -543.923231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.923231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884247 (E_RNA) where: Base-Base interactions energy: -378.831 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.278 local terms energy: -168.775520 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -525.259191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.259191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.345353 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.616 local terms energy: -156.473401 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -45.824 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -489.223275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.223275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.489593 (E_RNA) where: Base-Base interactions energy: -336.751 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.521 local terms energy: -157.217053 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -495.970946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.970946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.692584 (E_RNA) where: Base-Base interactions energy: -356.530 where: short stacking energy: -143.199 Base-Backbone interact. energy: -1.736 local terms energy: -145.426847 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 7.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -482.534040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.490490 (E_RNA) where: Base-Base interactions energy: -334.171 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.315 local terms energy: -153.004727 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -448.198744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.198744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.382922 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -124.949 Base-Backbone interact. energy: 1.316 local terms energy: -127.068125 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 2.184 (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: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -460.809433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.809433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.441372 (E_RNA) where: Base-Base interactions energy: -328.307 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.437 local terms energy: -137.697259 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -36.672 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -403.899473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.899473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.797953 (E_RNA) where: Base-Base interactions energy: -273.464 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.414 local terms energy: -130.920412 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -27.740 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -404.044188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.044188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.607856 (E_RNA) where: Base-Base interactions energy: -280.028 where: short stacking energy: -119.384 Base-Backbone interact. energy: -0.991 local terms energy: -125.588321 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -28.293 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -366.699091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.699091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.245057 (E_RNA) where: Base-Base interactions energy: -257.386 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.561 local terms energy: -113.297268 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -27.184 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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -539.922895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.380274 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.188 local terms energy: -160.973540 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.664 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -523.885176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.885176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.667740 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.186 local terms energy: -148.501097 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 7.783 (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: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -507.069114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.069114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.010454 (E_RNA) where: Base-Base interactions energy: -359.794 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.188 local terms energy: -151.028325 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -46.625 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -467.084231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.084231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.511551 (E_RNA) where: Base-Base interactions energy: -321.303 where: short stacking energy: -144.600 Base-Backbone interact. energy: -1.076 local terms energy: -151.132359 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -449.462917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.462917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.751318 (E_RNA) where: Base-Base interactions energy: -322.546 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.801 local terms energy: -127.405132 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -461.046872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857338 (E_RNA) where: Base-Base interactions energy: -330.386 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.153 local terms energy: -136.317936 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -423.993548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.993548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.088572 (E_RNA) where: Base-Base interactions energy: -289.552 where: short stacking energy: -130.799 Base-Backbone interact. energy: -1.171 local terms energy: -135.366099 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -434.887875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.887875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.515445 (E_RNA) where: Base-Base interactions energy: -303.072 where: short stacking energy: -128.420 Base-Backbone interact. energy: 1.760 local terms energy: -140.204109 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -38.315 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -384.407221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.407221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.951609 (E_RNA) where: Base-Base interactions energy: -260.245 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.215 local terms energy: -126.491235 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -350.022123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.022123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.671604 (E_RNA) where: Base-Base interactions energy: -241.415 where: short stacking energy: -107.039 Base-Backbone interact. energy: 4.529 local terms energy: -118.786117 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -540.361638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.361638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974759 (E_RNA) where: Base-Base interactions energy: -384.282 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.361 local terms energy: -159.332687 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -45.354 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -527.345637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.497008 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.672 local terms energy: -149.666406 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 8.151 (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: 287 Temperature: 1.000000 Total energy: -510.160978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.160978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.476960 (E_RNA) where: Base-Base interactions energy: -352.571 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.136 local terms energy: -162.769737 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -454.971720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.086884 (E_RNA) where: Base-Base interactions energy: -318.977 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.625 local terms energy: -138.484995 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -474.660257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.660257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.050441 (E_RNA) where: Base-Base interactions energy: -328.920 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.137 local terms energy: -152.993365 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -454.134518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.134518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.480662 (E_RNA) where: Base-Base interactions energy: -318.996 where: short stacking energy: -129.370 Base-Backbone interact. energy: -0.894 local terms energy: -140.591127 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -40.793 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: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -422.258479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.258479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.898180 (E_RNA) where: Base-Base interactions energy: -292.433 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.939 local terms energy: -134.527028 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -25.475 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -406.706581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.706581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.030942 (E_RNA) where: Base-Base interactions energy: -287.250 where: short stacking energy: -117.592 Base-Backbone interact. energy: -1.349 local terms energy: -120.431478 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -412.464571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.464571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.199438 (E_RNA) where: Base-Base interactions energy: -285.583 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.529 local terms energy: -134.087204 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 7.735 (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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -350.074923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.074923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.267360 (E_RNA) where: Base-Base interactions energy: -241.487 where: short stacking energy: -106.852 Base-Backbone interact. energy: 0.273 local terms energy: -114.053828 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -25.727 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -537.913622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.913622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.329276 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.743 local terms energy: -160.007246 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -535.282919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019132 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -154.174 Base-Backbone interact. energy: -1.199 local terms energy: -159.800809 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -496.824075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.824075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567146 (E_RNA) where: Base-Base interactions energy: -336.189 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.846 local terms energy: -163.532021 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -498.693725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.693725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823412 (E_RNA) where: Base-Base interactions energy: -342.016 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.493 local terms energy: -162.314440 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -51.207 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: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -464.189791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.189791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.378800 (E_RNA) where: Base-Base interactions energy: -321.723 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.117 local terms energy: -148.538572 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -44.678 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -460.428342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.428342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.275222 (E_RNA) where: Base-Base interactions energy: -322.877 where: short stacking energy: -123.486 Base-Backbone interact. energy: -1.340 local terms energy: -141.057622 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -426.146359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.146359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.969949 (E_RNA) where: Base-Base interactions energy: -289.974 where: short stacking energy: -120.455 Base-Backbone interact. energy: -0.795 local terms energy: -136.201223 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -32.150 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -413.528657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.528657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.472845 (E_RNA) where: Base-Base interactions energy: -289.294 where: short stacking energy: -123.998 Base-Backbone interact. energy: 1.620 local terms energy: -132.799126 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -431.326015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.326015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.552230 (E_RNA) where: Base-Base interactions energy: -304.384 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.175 local terms energy: -131.993685 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -33.185 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: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -341.524845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.524845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.495461 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -104.120 Base-Backbone interact. energy: 4.776 local terms energy: -103.091870 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -25.311 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: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -539.602285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.602285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.269210 (E_RNA) where: Base-Base interactions energy: -384.475 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.934 local terms energy: -160.859562 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -522.001293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.001293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972189 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.295 local terms energy: -159.770782 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 7.971 (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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -499.902765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.902765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277604 (E_RNA) where: Base-Base interactions energy: -343.177 where: short stacking energy: -142.160 Base-Backbone interact. energy: -0.801 local terms energy: -162.299507 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -45.485 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: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -507.822747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.822747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407810 (E_RNA) where: Base-Base interactions energy: -354.788 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.114 local terms energy: -157.505661 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.713 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: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -455.184703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.184703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.085614 (E_RNA) where: Base-Base interactions energy: -325.823 where: short stacking energy: -135.216 Base-Backbone interact. energy: -0.574 local terms energy: -134.688767 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -38.318 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -439.663565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.663565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.579398 (E_RNA) where: Base-Base interactions energy: -303.973 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.189 local terms energy: -138.417230 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -448.309337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.309337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.705751 (E_RNA) where: Base-Base interactions energy: -337.191 where: short stacking energy: -144.905 Base-Backbone interact. energy: -0.326 local terms energy: -117.188931 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -427.590463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.590463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.867585 (E_RNA) where: Base-Base interactions energy: -298.606 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.189 local terms energy: -137.072253 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -432.214225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.214225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.594381 (E_RNA) where: Base-Base interactions energy: -304.391 where: short stacking energy: -129.322 Base-Backbone interact. energy: 1.662 local terms energy: -134.865039 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.465 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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -354.212323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.212323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.440307 (E_RNA) where: Base-Base interactions energy: -229.696 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.343 local terms energy: -126.401684 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -556.537869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257827 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -165.173 Base-Backbone interact. energy: -1.160 local terms energy: -170.309664 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -529.235058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.235058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.970415 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.781 local terms energy: -159.277152 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -47.094 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: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -509.907256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.907256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.285666 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.037 local terms energy: -148.317395 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -486.204448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.204448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.537709 (E_RNA) where: Base-Base interactions energy: -339.814 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.595 local terms energy: -148.128531 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 2.333 (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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -475.748056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.748056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.473653 (E_RNA) where: Base-Base interactions energy: -334.172 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.377 local terms energy: -144.924663 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -455.215415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.215415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.990230 (E_RNA) where: Base-Base interactions energy: -325.923 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.030 local terms energy: -133.037237 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -441.282157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.282157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.295630 (E_RNA) where: Base-Base interactions energy: -305.516 where: short stacking energy: -117.968 Base-Backbone interact. energy: 0.063 local terms energy: -138.841823 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -433.644406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.644406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.058505 (E_RNA) where: Base-Base interactions energy: -303.582 where: short stacking energy: -121.988 Base-Backbone interact. energy: -0.267 local terms energy: -138.209832 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -420.770488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.770488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.842270 (E_RNA) where: Base-Base interactions energy: -296.944 where: short stacking energy: -124.881 Base-Backbone interact. energy: -1.402 local terms energy: -130.496358 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -321.021069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.021069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.665981 (E_RNA) where: Base-Base interactions energy: -214.038 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.375 local terms energy: -110.252549 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -535.563081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.724944 (E_RNA) where: Base-Base interactions energy: -373.882 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.129 local terms energy: -167.714544 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -44.457 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -528.193807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.249301 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.679 local terms energy: -161.013556 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.185 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -533.794049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.794049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151720 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.143 local terms energy: -154.978492 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -475.167921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.167921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.117319 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -138.162 Base-Backbone interact. energy: -1.014 local terms energy: -143.644688 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -482.849257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.849257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.859540 (E_RNA) where: Base-Base interactions energy: -332.102 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.400 local terms energy: -154.357372 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -471.140258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.140258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238892 (E_RNA) where: Base-Base interactions energy: -336.177 where: short stacking energy: -133.375 Base-Backbone interact. energy: -0.049 local terms energy: -138.013568 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -480.150265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.150265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.991216 (E_RNA) where: Base-Base interactions energy: -335.155 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.213 local terms energy: -151.624146 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -40.321 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -418.813845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.813845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.367320 (E_RNA) where: Base-Base interactions energy: -285.818 where: short stacking energy: -124.608 Base-Backbone interact. energy: -1.083 local terms energy: -133.466125 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -446.024303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.024303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.978199 (E_RNA) where: Base-Base interactions energy: -312.945 where: short stacking energy: -127.214 Base-Backbone interact. energy: 0.412 local terms energy: -140.444971 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -38.574 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -344.812362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.812362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.659128 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -101.081 Base-Backbone interact. energy: -1.064 local terms energy: -101.493482 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 8.847 (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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -550.157209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226720 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.158 local terms energy: -172.641866 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.815 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -535.245352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.245352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.866783 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.177 local terms energy: -157.290571 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -483.375193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.375193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.163098 (E_RNA) where: Base-Base interactions energy: -335.475 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.190 local terms energy: -154.498078 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -515.611174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.611174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797031 (E_RNA) where: Base-Base interactions energy: -367.794 where: short stacking energy: -140.120 Base-Backbone interact. energy: -1.089 local terms energy: -151.913954 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -468.002351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.002351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.735394 (E_RNA) where: Base-Base interactions energy: -331.446 where: short stacking energy: -139.851 Base-Backbone interact. energy: -0.117 local terms energy: -142.171672 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -465.718098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.718098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.548367 (E_RNA) where: Base-Base interactions energy: -324.538 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.918 local terms energy: -146.091990 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -44.296 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -440.365006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.365006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.680167 (E_RNA) where: Base-Base interactions energy: -313.471 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.103 local terms energy: -128.106334 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -453.607380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.607380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.562615 (E_RNA) where: Base-Base interactions energy: -321.431 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.018 local terms energy: -139.113907 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -417.644357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.644357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.049206 (E_RNA) where: Base-Base interactions energy: -303.216 where: short stacking energy: -118.108 Base-Backbone interact. energy: -0.268 local terms energy: -122.564519 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 8.405 (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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -371.406830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.406830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.377488 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -108.397 Base-Backbone interact. energy: -0.639 local terms energy: -110.181900 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -29.264 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -530.047457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.047457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035349 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.159 local terms energy: -161.979441 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -46.598 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: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -539.640044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.895060 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.932 local terms energy: -160.805174 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -499.577615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.577615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.350139 (E_RNA) where: Base-Base interactions energy: -351.316 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.773 local terms energy: -153.260669 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -462.739969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.739969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.961290 (E_RNA) where: Base-Base interactions energy: -343.451 where: short stacking energy: -141.576 Base-Backbone interact. energy: 0.812 local terms energy: -132.322405 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 12.221 (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: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -480.249232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.249232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.139588 (E_RNA) where: Base-Base interactions energy: -339.468 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.751 local terms energy: -145.921302 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -40.520 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: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -458.058597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.058597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.267382 (E_RNA) where: Base-Base interactions energy: -320.178 where: short stacking energy: -133.541 Base-Backbone interact. energy: -0.260 local terms energy: -142.829648 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -456.793047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.793047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.324318 (E_RNA) where: Base-Base interactions energy: -312.561 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.717 local terms energy: -145.046620 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -37.741 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -432.565614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.565614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.477008 (E_RNA) where: Base-Base interactions energy: -313.532 where: short stacking energy: -127.045 Base-Backbone interact. energy: -0.209 local terms energy: -123.735508 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -33.789 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: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -408.981165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.981165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.037767 (E_RNA) where: Base-Base interactions energy: -297.364 where: short stacking energy: -120.384 Base-Backbone interact. energy: -1.540 local terms energy: -115.133402 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -376.256141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.256141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.075791 (E_RNA) where: Base-Base interactions energy: -261.796 where: short stacking energy: -104.426 Base-Backbone interact. energy: 5.041 local terms energy: -123.320210 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -32.091 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -533.928245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.928245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.302740 (E_RNA) where: Base-Base interactions energy: -371.478 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.288 local terms energy: -165.536426 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -47.493 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -530.218871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.218871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289818 (E_RNA) where: Base-Base interactions energy: -379.465 where: short stacking energy: -150.117 Base-Backbone interact. energy: 0.360 local terms energy: -155.184389 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -525.510810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.510810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195527 (E_RNA) where: Base-Base interactions energy: -366.606 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.100 local terms energy: -165.489090 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -44.668 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -486.746612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.746612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881502 (E_RNA) where: Base-Base interactions energy: -342.319 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.432 local terms energy: -153.129797 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 9.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -488.252535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.252535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.742415 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -152.030 Base-Backbone interact. energy: -1.805 local terms energy: -153.141202 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.360 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -469.439486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.439486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.073844 (E_RNA) where: Base-Base interactions energy: -328.565 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.241 local terms energy: -146.267393 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -37.618 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -446.503851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.503851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.007468 (E_RNA) where: Base-Base interactions energy: -311.596 where: short stacking energy: -131.315 Base-Backbone interact. energy: -0.614 local terms energy: -141.797908 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -436.700348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.700348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.395465 (E_RNA) where: Base-Base interactions energy: -307.979 where: short stacking energy: -113.868 Base-Backbone interact. energy: -0.052 local terms energy: -133.364449 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -24.299 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -370.261993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.261993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.276283 (E_RNA) where: Base-Base interactions energy: -260.574 where: short stacking energy: -108.484 Base-Backbone interact. energy: -1.039 local terms energy: -109.662657 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -22.779 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: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -385.686559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.686559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.928453 (E_RNA) where: Base-Base interactions energy: -295.837 where: short stacking energy: -102.839 Base-Backbone interact. energy: 1.284 local terms energy: -94.375540 where: bonds (distance) C4'-P energy: -4.420 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -24.109 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: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -538.226527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.226527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.483360 (E_RNA) where: Base-Base interactions energy: -377.221 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.044 local terms energy: -167.218463 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -528.395201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.395201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.516449 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.046 local terms energy: -167.943374 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -528.904823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.904823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.155624 (E_RNA) where: Base-Base interactions energy: -377.506 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.342 local terms energy: -156.307000 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -47.066 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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -481.835494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.835494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.557681 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -149.441 Base-Backbone interact. energy: 5.240 local terms energy: -152.255141 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 7.722 (S_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: 295 Temperature: 1.100000 Total energy: -500.379371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.379371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800390 (E_RNA) where: Base-Base interactions energy: -356.287 where: short stacking energy: -148.590 Base-Backbone interact. energy: 0.408 local terms energy: -150.921323 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -469.583350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.583350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.505859 (E_RNA) where: Base-Base interactions energy: -333.178 where: short stacking energy: -140.462 Base-Backbone interact. energy: -0.422 local terms energy: -141.906371 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 5.923 (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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -446.000129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.000129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.652048 (E_RNA) where: Base-Base interactions energy: -308.402 where: short stacking energy: -130.447 Base-Backbone interact. energy: -0.025 local terms energy: -141.224807 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -377.203287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.203287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.820570 (E_RNA) where: Base-Base interactions energy: -270.016 where: short stacking energy: -111.921 Base-Backbone interact. energy: 2.153 local terms energy: -109.957827 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -422.534469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.534469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.163098 (E_RNA) where: Base-Base interactions energy: -286.620 where: short stacking energy: -122.940 Base-Backbone interact. energy: -0.919 local terms energy: -136.624397 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -409.801953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.801953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.732762 (E_RNA) where: Base-Base interactions energy: -282.500 where: short stacking energy: -109.253 Base-Backbone interact. energy: -0.238 local terms energy: -134.995100 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -524.568881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.568881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.409510 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.009 local terms energy: -157.647319 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -47.617 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: 296 Temperature: 0.950000 Total energy: -540.212882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.212882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.107622 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.186 local terms energy: -167.426094 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.565 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -487.903970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.903970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.980391 (E_RNA) where: Base-Base interactions energy: -339.492 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.665 local terms energy: -152.823054 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -42.322 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: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -500.153810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.153810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967308 (E_RNA) where: Base-Base interactions energy: -356.141 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.007 local terms energy: -150.819399 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 6.813 (S_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: 296 Temperature: 1.100000 Total energy: -488.088078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.088078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.252887 (E_RNA) where: Base-Base interactions energy: -343.717 where: short stacking energy: -154.921 Base-Backbone interact. energy: 1.092 local terms energy: -150.628040 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -50.774 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: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -457.102688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.102688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.880037 (E_RNA) where: Base-Base interactions energy: -327.817 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.695 local terms energy: -135.367581 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -395.340443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.340443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.048568 (E_RNA) where: Base-Base interactions energy: -277.684 where: short stacking energy: -108.240 Base-Backbone interact. energy: -1.347 local terms energy: -118.017169 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -426.806515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.806515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.821199 (E_RNA) where: Base-Base interactions energy: -304.261 where: short stacking energy: -131.420 Base-Backbone interact. energy: -1.031 local terms energy: -128.528948 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -402.466076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.466076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.169928 (E_RNA) where: Base-Base interactions energy: -282.026 where: short stacking energy: -116.904 Base-Backbone interact. energy: -0.532 local terms energy: -121.612038 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. 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: -405.121011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.121011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.981461 (E_RNA) where: Base-Base interactions energy: -284.060 where: short stacking energy: -118.739 Base-Backbone interact. energy: 0.253 local terms energy: -128.174425 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -33.852 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -537.821109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.821109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.784223 (E_RNA) where: Base-Base interactions energy: -377.041 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.262 local terms energy: -164.480964 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 3.963 (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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -536.979207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.979207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.134899 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.014 local terms energy: -164.983996 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -47.499 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: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -508.412598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.412598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.701061 (E_RNA) where: Base-Base interactions energy: -361.825 where: short stacking energy: -154.545 Base-Backbone interact. energy: -2.115 local terms energy: -148.761011 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -488.137582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.137582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975491 (E_RNA) where: Base-Base interactions energy: -357.210 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.269 local terms energy: -136.495782 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -465.698598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.698598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.610284 (E_RNA) where: Base-Base interactions energy: -327.244 where: short stacking energy: -148.747 Base-Backbone interact. energy: -0.256 local terms energy: -145.111009 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -472.419050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.419050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.789766 (E_RNA) where: Base-Base interactions energy: -322.570 where: short stacking energy: -128.426 Base-Backbone interact. energy: -0.419 local terms energy: -154.800576 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -43.128 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: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -398.565436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.565436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.692048 (E_RNA) where: Base-Base interactions energy: -270.412 where: short stacking energy: -115.112 Base-Backbone interact. energy: 0.202 local terms energy: -131.482537 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 3.127 (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: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -399.119890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.119890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.194146 (E_RNA) where: Base-Base interactions energy: -270.642 where: short stacking energy: -102.081 Base-Backbone interact. energy: -0.532 local terms energy: -130.019461 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -378.212256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.212256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.735573 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.689 local terms energy: -115.560262 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -384.387469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.387469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.638528 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -94.962 Base-Backbone interact. energy: -1.275 local terms energy: -121.673966 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -555.272323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.272323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.298152 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.057 local terms energy: -166.752905 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -42.146 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -524.103997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.103997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.753754 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.462 local terms energy: -160.425852 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.551 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: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -492.101313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.101313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.753674 (E_RNA) where: Base-Base interactions energy: -347.210 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.015 local terms energy: -150.529186 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -39.932 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: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -478.255179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.255179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.644794 (E_RNA) where: Base-Base interactions energy: -339.744 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.142 local terms energy: -142.759396 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -43.274 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -474.540597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.540597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.364301 (E_RNA) where: Base-Base interactions energy: -336.543 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.835 local terms energy: -140.986000 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -36.860 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -462.867015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.867015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.137528 (E_RNA) where: Base-Base interactions energy: -347.808 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.643 local terms energy: -122.686127 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -31.145 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -445.162000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.162000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.078051 (E_RNA) where: Base-Base interactions energy: -317.318 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.575 local terms energy: -134.184675 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -385.097755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.097755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.759918 (E_RNA) where: Base-Base interactions energy: -283.508 where: short stacking energy: -113.825 Base-Backbone interact. energy: 0.328 local terms energy: -102.579866 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -384.167923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.167923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.459674 (E_RNA) where: Base-Base interactions energy: -262.068 where: short stacking energy: -112.819 Base-Backbone interact. energy: -0.586 local terms energy: -123.805288 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -25.750 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: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -347.261258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.261258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.465734 (E_RNA) where: Base-Base interactions energy: -235.573 where: short stacking energy: -93.055 Base-Backbone interact. energy: -1.659 local terms energy: -112.233624 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -16.943 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -549.317133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.733746 (E_RNA) where: Base-Base interactions energy: -392.065 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.878 local terms energy: -161.790879 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -45.620 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: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -532.921529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.921529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.480192 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.024 local terms energy: -164.137657 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -44.469 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -517.173785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.173785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.486038 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.003 local terms energy: -156.915603 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.598 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -492.742451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.742451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.477274 (E_RNA) where: Base-Base interactions energy: -339.518 where: short stacking energy: -131.864 Base-Backbone interact. energy: -1.065 local terms energy: -157.894193 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -38.635 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -483.314246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.314246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.333075 (E_RNA) where: Base-Base interactions energy: -343.055 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.188 local terms energy: -145.090027 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -39.735 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -464.079654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.079654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.692836 (E_RNA) where: Base-Base interactions energy: -322.470 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.018 local terms energy: -148.205201 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -41.225 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -465.907445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.907445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.264502 (E_RNA) where: Base-Base interactions energy: -326.729 where: short stacking energy: -124.405 Base-Backbone interact. energy: -0.297 local terms energy: -149.239207 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 10.357 (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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -426.278949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.278949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.013673 (E_RNA) where: Base-Base interactions energy: -301.099 where: short stacking energy: -133.511 Base-Backbone interact. energy: -1.410 local terms energy: -132.504647 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -393.162487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.162487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147379 (E_RNA) where: Base-Base interactions energy: -270.825 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.290 local terms energy: -123.031806 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -344.861490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.861490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.350590 (E_RNA) where: Base-Base interactions energy: -239.705 where: short stacking energy: -98.641 Base-Backbone interact. energy: -0.421 local terms energy: -115.224424 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -536.474176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.474176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.281922 (E_RNA) where: Base-Base interactions energy: -379.068 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.561 local terms energy: -159.653544 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -43.235 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -538.626115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.626115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.517593 (E_RNA) where: Base-Base interactions energy: -375.519 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.128 local terms energy: -168.870380 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -45.460 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: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -512.928504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843159 (E_RNA) where: Base-Base interactions energy: -360.793 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.382 local terms energy: -158.668609 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -47.939 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -517.202960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.202960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142820 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.330 local terms energy: -151.241527 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -44.592 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -492.360732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.360732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.864881 (E_RNA) where: Base-Base interactions energy: -354.612 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.091 local terms energy: -144.161583 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -458.797177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.797177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.719267 (E_RNA) where: Base-Base interactions energy: -321.280 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.159 local terms energy: -143.279792 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -42.930 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -460.504166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.504166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.918854 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.259 local terms energy: -139.746432 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 6.415 (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: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -419.980385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.980385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.874532 (E_RNA) where: Base-Base interactions energy: -293.376 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.761 local terms energy: -131.737083 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -397.517002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.517002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.263337 (E_RNA) where: Base-Base interactions energy: -287.544 where: short stacking energy: -127.459 Base-Backbone interact. energy: 0.085 local terms energy: -112.804503 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -347.626996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.626996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.582758 (E_RNA) where: Base-Base interactions energy: -244.555 where: short stacking energy: -95.634 Base-Backbone interact. energy: 0.090 local terms energy: -109.117473 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -13.311 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: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -532.936813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.936813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.879540 (E_RNA) where: Base-Base interactions energy: -377.403 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.244 local terms energy: -159.232966 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -43.555 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -527.854339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.854339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.444545 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.157 local terms energy: -168.438578 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -519.264312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.264312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.920037 (E_RNA) where: Base-Base interactions energy: -367.459 where: short stacking energy: -150.270 Base-Backbone interact. energy: -0.352 local terms energy: -158.108471 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -46.634 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -508.952057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770063 (E_RNA) where: Base-Base interactions energy: -352.037 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.976 local terms energy: -161.757282 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.537 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: 301 Temperature: 1.100000 Total energy: -470.418388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.418388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.401399 (E_RNA) where: Base-Base interactions energy: -348.528 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.257 local terms energy: -129.617092 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 7.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -448.937695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.937695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.672720 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -137.726 Base-Backbone interact. energy: -0.083 local terms energy: -138.419591 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 8.735 (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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -456.665013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.665013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.223846 (E_RNA) where: Base-Base interactions energy: -321.601 where: short stacking energy: -140.593 Base-Backbone interact. energy: -1.083 local terms energy: -140.540149 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -434.696276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.696276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.990292 (E_RNA) where: Base-Base interactions energy: -298.159 where: short stacking energy: -122.876 Base-Backbone interact. energy: -0.007 local terms energy: -137.823505 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -417.788090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.788090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.762188 (E_RNA) where: Base-Base interactions energy: -296.088 where: short stacking energy: -128.308 Base-Backbone interact. energy: -0.208 local terms energy: -131.466212 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -374.934337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.934337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.342159 (E_RNA) where: Base-Base interactions energy: -267.054 where: short stacking energy: -94.887 Base-Backbone interact. energy: 2.254 local terms energy: -112.542177 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -539.009903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.009903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.564633 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.074 local terms energy: -167.889873 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -47.180 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -525.806541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.806541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665261 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.237 local terms energy: -147.873365 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -43.954 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: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -519.667495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802403 (E_RNA) where: Base-Base interactions energy: -363.911 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.523 local terms energy: -159.368228 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 4.135 (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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -496.066282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.066282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.474791 (E_RNA) where: Base-Base interactions energy: -348.461 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.049 local terms energy: -151.964980 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -45.612 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -480.368287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.368287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.464750 (E_RNA) where: Base-Base interactions energy: -339.533 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.228 local terms energy: -145.703034 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -38.863 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -480.164918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.164918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.148891 (E_RNA) where: Base-Base interactions energy: -352.276 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.198 local terms energy: -133.674963 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -443.098294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.098294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.789349 (E_RNA) where: Base-Base interactions energy: -307.710 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.189 local terms energy: -141.891204 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -36.531 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -439.896676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.896676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.423583 (E_RNA) where: Base-Base interactions energy: -311.908 where: short stacking energy: -138.944 Base-Backbone interact. energy: -1.136 local terms energy: -131.379724 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -39.262 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: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -437.378077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.378077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.705643 (E_RNA) where: Base-Base interactions energy: -295.718 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.721 local terms energy: -149.267225 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 8.328 (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: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -367.792173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.792173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.875543 (E_RNA) where: Base-Base interactions energy: -244.119 where: short stacking energy: -100.878 Base-Backbone interact. energy: -0.582 local terms energy: -127.175128 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -551.175751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216485 (E_RNA) where: Base-Base interactions energy: -389.099 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.315 local terms energy: -167.802420 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -523.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.976095 (E_RNA) where: Base-Base interactions energy: -368.962 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.128 local terms energy: -159.886253 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -41.217 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -524.440247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.440247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.285810 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.087 local terms energy: -164.330186 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -48.896 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -515.735815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.735815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.171795 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.303 local terms energy: -149.678247 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -44.162 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -485.219283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.219283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.725371 (E_RNA) where: Base-Base interactions energy: -341.915 where: short stacking energy: -142.601 Base-Backbone interact. energy: 0.904 local terms energy: -147.713638 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -43.696 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -473.261971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.261971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.058677 (E_RNA) where: Base-Base interactions energy: -342.254 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.703 local terms energy: -139.101420 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 8.797 (S_DIST_RNA) chem. 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: -443.048896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.048896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.782011 (E_RNA) where: Base-Base interactions energy: -311.218 where: short stacking energy: -138.316 Base-Backbone interact. energy: 0.097 local terms energy: -138.661409 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -38.870 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: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -456.766733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.766733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887787 (E_RNA) where: Base-Base interactions energy: -315.757 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.125 local terms energy: -149.005582 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -38.607 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -416.677767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.677767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.728499 (E_RNA) where: Base-Base interactions energy: -284.962 where: short stacking energy: -130.868 Base-Backbone interact. energy: 0.698 local terms energy: -134.465180 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -377.639378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.639378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.994109 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.622 local terms energy: -111.620742 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -537.064824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.809376 (E_RNA) where: Base-Base interactions energy: -375.665 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.040 local terms energy: -167.104799 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -47.896 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -540.328027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.328027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522513 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -163.448 Base-Backbone interact. energy: 0.333 local terms energy: -173.320321 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.560 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: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -518.127321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.127321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.486494 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.263 local terms energy: -154.213793 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -512.243488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.243488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.231797 (E_RNA) where: Base-Base interactions energy: -354.265 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.093 local terms energy: -164.874357 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -46.616 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -484.620846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.620846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.423229 (E_RNA) where: Base-Base interactions energy: -336.320 where: short stacking energy: -143.317 Base-Backbone interact. energy: -0.642 local terms energy: -152.460766 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -469.325149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.325149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.977834 (E_RNA) where: Base-Base interactions energy: -334.495 where: short stacking energy: -137.452 Base-Backbone interact. energy: -0.866 local terms energy: -139.616343 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -465.089429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.989852 (E_RNA) where: Base-Base interactions energy: -324.628 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.739 local terms energy: -144.622816 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -39.977 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -450.265628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.265628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.964944 (E_RNA) where: Base-Base interactions energy: -310.466 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.283 local terms energy: -147.216242 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 7.699 (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: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -387.293408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.293408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.465564 (E_RNA) where: Base-Base interactions energy: -275.817 where: short stacking energy: -113.838 Base-Backbone interact. energy: -1.853 local terms energy: -113.796176 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -26.908 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -396.226090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.226090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.598954 (E_RNA) where: Base-Base interactions energy: -278.691 where: short stacking energy: -104.933 Base-Backbone interact. energy: 1.200 local terms energy: -127.108100 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -546.824260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.824260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350970 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.344 local terms energy: -162.543367 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -47.280 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: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -536.522204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.522204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216902 (E_RNA) where: Base-Base interactions energy: -378.317 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.412 local terms energy: -164.487893 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -527.696091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.696091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.511858 (E_RNA) where: Base-Base interactions energy: -367.988 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.209 local terms energy: -163.315230 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 3.816 (S_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: 305 Temperature: 1.050000 Total energy: -497.555647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.555647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.531468 (E_RNA) where: Base-Base interactions energy: -343.181 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.119 local terms energy: -157.231646 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 2.976 (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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -477.542855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.542855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.439325 (E_RNA) where: Base-Base interactions energy: -340.424 where: short stacking energy: -139.294 Base-Backbone interact. energy: -0.464 local terms energy: -140.551518 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -474.417862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.417862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.836676 (E_RNA) where: Base-Base interactions energy: -329.676 where: short stacking energy: -150.778 Base-Backbone interact. energy: 0.648 local terms energy: -151.808586 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 6.419 (S_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: 305 Temperature: 1.200000 Total energy: -465.261728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.261728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.883964 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.235 local terms energy: -141.820250 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -43.555 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -446.717949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.717949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.376076 (E_RNA) where: Base-Base interactions energy: -309.127 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.559 local terms energy: -144.690858 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 7.658 (S_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: 305 Temperature: 1.300000 Total energy: -406.358216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.358216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.074670 (E_RNA) where: Base-Base interactions energy: -294.259 where: short stacking energy: -125.941 Base-Backbone interact. energy: -0.651 local terms energy: -113.164688 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -407.209888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.209888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.583118 (E_RNA) where: Base-Base interactions energy: -293.955 where: short stacking energy: -126.696 Base-Backbone interact. energy: 0.710 local terms energy: -121.338614 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -33.043 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -536.033917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.817721 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -166.237 Base-Backbone interact. energy: -1.248 local terms energy: -165.966773 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.450 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: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -534.296322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.807864 (E_RNA) where: Base-Base interactions energy: -374.691 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.918 local terms energy: -163.199595 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -512.502310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.172767 (E_RNA) where: Base-Base interactions energy: -351.761 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.004 local terms energy: -165.407958 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 4.670 (S_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: 306 Temperature: 1.050000 Total energy: -513.281898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.281898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.965481 (E_RNA) where: Base-Base interactions energy: -364.688 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.023 local terms energy: -156.254358 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -484.209827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.209827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.447590 (E_RNA) where: Base-Base interactions energy: -335.364 where: short stacking energy: -152.663 Base-Backbone interact. energy: -0.002 local terms energy: -154.081803 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -46.536 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -473.027708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.027708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.964953 (E_RNA) where: Base-Base interactions energy: -334.345 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.782 local terms energy: -144.838186 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -445.295285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.295285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.089675 (E_RNA) where: Base-Base interactions energy: -303.204 where: short stacking energy: -137.037 Base-Backbone interact. energy: 2.517 local terms energy: -146.402794 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -441.531756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.531756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.022443 (E_RNA) where: Base-Base interactions energy: -303.018 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.486 local terms energy: -144.518153 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -428.254793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.254793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.708808 (E_RNA) where: Base-Base interactions energy: -310.202 where: short stacking energy: -142.377 Base-Backbone interact. energy: 0.274 local terms energy: -124.781544 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -35.136 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -373.879686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.879686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.743760 (E_RNA) where: Base-Base interactions energy: -263.747 where: short stacking energy: -109.179 Base-Backbone interact. energy: 0.612 local terms energy: -113.608298 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -32.703 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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -541.567692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.567692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.325544 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.346 local terms energy: -152.575506 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -46.702 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: 307 Temperature: 0.950000 Total energy: -535.755431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.755431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556243 (E_RNA) where: Base-Base interactions energy: -382.175 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.180 local terms energy: -160.201450 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -518.874039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.874039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.605500 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -160.060 Base-Backbone interact. energy: 0.330 local terms energy: -162.691922 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -49.107 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -510.475467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.475467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.194035 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.081 local terms energy: -159.880687 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -498.281348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.281348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.284737 (E_RNA) where: Base-Base interactions energy: -356.426 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.067 local terms energy: -148.792443 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -42.014 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: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -462.624377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.624377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.783776 (E_RNA) where: Base-Base interactions energy: -329.335 where: short stacking energy: -138.008 Base-Backbone interact. energy: -0.011 local terms energy: -138.437236 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -449.085137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.085137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.071443 (E_RNA) where: Base-Base interactions energy: -311.709 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.824 local terms energy: -142.538412 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -38.488 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -435.316757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.316757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.854054 (E_RNA) where: Base-Base interactions energy: -306.614 where: short stacking energy: -128.274 Base-Backbone interact. energy: -1.243 local terms energy: -133.997410 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -34.032 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: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -417.443950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.443950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.676052 (E_RNA) where: Base-Base interactions energy: -285.834 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.141 local terms energy: -136.701768 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -34.155 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -404.937420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.937420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.294518 (E_RNA) where: Base-Base interactions energy: -287.310 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.621 local terms energy: -125.364313 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 8.357 (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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -539.695049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.695049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.747362 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.464 local terms energy: -170.808900 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.153 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -537.981968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.981968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308946 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.192 local terms energy: -164.578995 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.826 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: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -517.592490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.592490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.593681 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -144.920 Base-Backbone interact. energy: 0.368 local terms energy: -156.779484 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -507.127346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.127346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.942005 (E_RNA) where: Base-Base interactions energy: -350.747 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.109 local terms energy: -162.085628 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -48.478 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -468.282508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.282508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.640234 (E_RNA) where: Base-Base interactions energy: -326.525 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.295 local terms energy: -145.819999 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -41.270 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -496.734023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.734023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.522001 (E_RNA) where: Base-Base interactions energy: -352.927 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.290 local terms energy: -148.304752 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -440.126632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.126632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.943202 (E_RNA) where: Base-Base interactions energy: -308.251 where: short stacking energy: -122.010 Base-Backbone interact. energy: -0.552 local terms energy: -139.140376 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -42.848 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: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -453.628964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.628964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.596678 (E_RNA) where: Base-Base interactions energy: -320.964 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.750 local terms energy: -139.882981 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -425.067531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.067531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.719284 (E_RNA) where: Base-Base interactions energy: -305.644 where: short stacking energy: -132.286 Base-Backbone interact. energy: -1.032 local terms energy: -127.043502 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -400.260707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.260707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.410477 (E_RNA) where: Base-Base interactions energy: -275.033 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.113 local terms energy: -131.264108 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -535.974794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.866060 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.119 local terms energy: -150.855953 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -44.227 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -528.747577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.747577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.094137 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.344 local terms energy: -160.402457 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -41.865 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -510.038456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.038456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.514804 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -151.539 Base-Backbone interact. energy: 0.108 local terms energy: -157.631704 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -46.609 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: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -497.829018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.090641 (E_RNA) where: Base-Base interactions energy: -344.631 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.220 local terms energy: -159.239703 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -487.245117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.245117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114694 (E_RNA) where: Base-Base interactions energy: -352.779 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.052 local terms energy: -140.283824 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -457.166258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.166258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.012718 (E_RNA) where: Base-Base interactions energy: -310.134 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.062 local terms energy: -149.816748 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -39.349 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: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -448.494286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.494286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.120263 (E_RNA) where: Base-Base interactions energy: -331.306 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.262 local terms energy: -122.552972 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -435.262569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.262569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.868819 (E_RNA) where: Base-Base interactions energy: -310.532 where: short stacking energy: -122.006 Base-Backbone interact. energy: 2.623 local terms energy: -132.959731 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -418.107941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.107941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.198419 (E_RNA) where: Base-Base interactions energy: -294.915 where: short stacking energy: -123.684 Base-Backbone interact. energy: -1.002 local terms energy: -127.282067 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -407.158431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.158431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.296453 (E_RNA) where: Base-Base interactions energy: -294.051 where: short stacking energy: -133.405 Base-Backbone interact. energy: -0.677 local terms energy: -120.568387 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -532.944973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.134221 (E_RNA) where: Base-Base interactions energy: -387.466 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.194 local terms energy: -152.473781 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -533.632627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.632627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.344668 (E_RNA) where: Base-Base interactions energy: -378.057 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.434 local terms energy: -159.853391 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.105 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: 310 Temperature: 1.000000 Total energy: -496.310531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.310531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.194821 (E_RNA) where: Base-Base interactions energy: -358.224 where: short stacking energy: -158.608 Base-Backbone interact. energy: 0.637 local terms energy: -143.607607 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -43.960 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -504.810713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.810713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.061946 (E_RNA) where: Base-Base interactions energy: -344.003 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.674 local terms energy: -166.385258 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.470 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -472.822181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.822181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.153424 (E_RNA) where: Base-Base interactions energy: -331.103 where: short stacking energy: -135.922 Base-Backbone interact. energy: -1.035 local terms energy: -144.015499 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -34.379 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -467.669595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.669595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.948746 (E_RNA) where: Base-Base interactions energy: -329.950 where: short stacking energy: -147.324 Base-Backbone interact. energy: -0.254 local terms energy: -143.744163 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -42.712 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -442.210786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.210786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.828953 (E_RNA) where: Base-Base interactions energy: -312.234 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.433 local terms energy: -138.162213 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -41.353 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -433.141981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.141981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.088103 (E_RNA) where: Base-Base interactions energy: -315.969 where: short stacking energy: -131.003 Base-Backbone interact. energy: -1.237 local terms energy: -121.882224 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -31.331 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: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -424.599978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.599978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.866748 (E_RNA) where: Base-Base interactions energy: -308.911 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.451 local terms energy: -123.505078 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -412.496794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.496794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.730204 (E_RNA) where: Base-Base interactions energy: -288.071 where: short stacking energy: -122.150 Base-Backbone interact. energy: 0.042 local terms energy: -130.701289 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -32.830 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -532.655300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.655300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.378245 (E_RNA) where: Base-Base interactions energy: -378.672 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.188 local terms energy: -161.518173 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -44.123 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: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -515.082452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951153 (E_RNA) where: Base-Base interactions energy: -372.866 where: short stacking energy: -151.352 Base-Backbone interact. energy: 0.106 local terms energy: -147.191414 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -37.166 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -518.587300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.186169 (E_RNA) where: Base-Base interactions energy: -371.167 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.032 local terms energy: -152.987187 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -42.976 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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -494.527996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.527996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.875372 (E_RNA) where: Base-Base interactions energy: -345.597 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.098 local terms energy: -155.180234 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -42.616 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -511.932788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.932788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.404060 (E_RNA) where: Base-Base interactions energy: -366.778 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.175 local terms energy: -152.450400 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -45.708 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -462.938358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.938358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.643215 (E_RNA) where: Base-Base interactions energy: -316.053 where: short stacking energy: -143.789 Base-Backbone interact. energy: 0.249 local terms energy: -154.838414 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -440.765456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.765456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.753628 (E_RNA) where: Base-Base interactions energy: -307.178 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.433 local terms energy: -138.142651 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -460.984904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.984904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.234895 (E_RNA) where: Base-Base interactions energy: -337.775 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.137 local terms energy: -129.323163 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -36.445 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -412.536794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.536794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.648568 (E_RNA) where: Base-Base interactions energy: -296.699 where: short stacking energy: -126.317 Base-Backbone interact. energy: 0.714 local terms energy: -122.663403 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -27.727 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -396.907222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.907222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.974008 (E_RNA) where: Base-Base interactions energy: -277.509 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.352 local terms energy: -121.113607 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -519.068948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.068948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.951470 (E_RNA) where: Base-Base interactions energy: -366.496 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.854 local terms energy: -157.601370 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -42.739 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -534.654329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.654329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.354910 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.101 local terms energy: -160.938129 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -493.851391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.330327 (E_RNA) where: Base-Base interactions energy: -344.401 where: short stacking energy: -159.525 Base-Backbone interact. energy: -1.155 local terms energy: -154.774517 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -45.921 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: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -504.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.308785 (E_RNA) where: Base-Base interactions energy: -357.998 where: short stacking energy: -144.012 Base-Backbone interact. energy: 0.167 local terms energy: -150.477634 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 3.515 (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: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -477.297444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.297444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.343393 (E_RNA) where: Base-Base interactions energy: -340.763 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.036 local terms energy: -140.544919 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -45.220 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -457.950437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.950437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.264964 (E_RNA) where: Base-Base interactions energy: -314.677 where: short stacking energy: -126.316 Base-Backbone interact. energy: -0.963 local terms energy: -148.624361 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -455.380146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.380146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.129414 (E_RNA) where: Base-Base interactions energy: -319.034 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.347 local terms energy: -142.747886 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -421.618332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.618332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.955254 (E_RNA) where: Base-Base interactions energy: -306.917 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.774 local terms energy: -118.264867 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -416.182971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.182971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.875313 (E_RNA) where: Base-Base interactions energy: -295.019 where: short stacking energy: -125.677 Base-Backbone interact. energy: 0.692 local terms energy: -132.547701 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -358.923123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.923123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.861315 (E_RNA) where: Base-Base interactions energy: -238.216 where: short stacking energy: -99.375 Base-Backbone interact. energy: -0.285 local terms energy: -124.360102 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -525.797064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.797064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.988824 (E_RNA) where: Base-Base interactions energy: -370.854 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.140 local terms energy: -160.995362 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -530.476232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.476232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022990 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.214 local terms energy: -157.786469 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -489.061055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.061055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956756 (E_RNA) where: Base-Base interactions energy: -346.229 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.052 local terms energy: -148.675095 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -44.799 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: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -512.549555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.549555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.564242 (E_RNA) where: Base-Base interactions energy: -369.755 where: short stacking energy: -160.315 Base-Backbone interact. energy: 0.025 local terms energy: -149.834420 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -476.324627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.324627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.166814 (E_RNA) where: Base-Base interactions energy: -339.900 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.526 local terms energy: -141.740341 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -38.569 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: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -462.042333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.042333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.746135 (E_RNA) where: Base-Base interactions energy: -324.726 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.053 local terms energy: -143.967483 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -462.419354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.419354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.712885 (E_RNA) where: Base-Base interactions energy: -333.503 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.045 local terms energy: -138.164833 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -429.644055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.644055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.016229 (E_RNA) where: Base-Base interactions energy: -298.750 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.865 local terms energy: -138.400770 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -427.733838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.733838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.674194 (E_RNA) where: Base-Base interactions energy: -294.366 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.926 local terms energy: -138.381818 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -28.513 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -373.250065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.250065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.608958 (E_RNA) where: Base-Base interactions energy: -256.688 where: short stacking energy: -100.609 Base-Backbone interact. energy: -1.105 local terms energy: -116.815475 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -533.518270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.518270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.386716 (E_RNA) where: Base-Base interactions energy: -376.562 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.596 local terms energy: -162.228077 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -515.225394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.225394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.525446 (E_RNA) where: Base-Base interactions energy: -359.536 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.589 local terms energy: -160.400252 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -43.922 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: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -520.898932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.898932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.995366 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.567 local terms energy: -153.465089 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -45.811 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -499.275487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.275487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.524937 (E_RNA) where: Base-Base interactions energy: -341.385 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.080 local terms energy: -163.059669 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -45.778 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -492.994040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.994040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.826099 (E_RNA) where: Base-Base interactions energy: -350.816 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.615 local terms energy: -148.395336 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -470.776998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.492111 (E_RNA) where: Base-Base interactions energy: -328.379 where: short stacking energy: -139.245 Base-Backbone interact. energy: -0.624 local terms energy: -148.490039 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -42.607 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -444.497891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.497891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.526216 (E_RNA) where: Base-Base interactions energy: -309.433 where: short stacking energy: -138.905 Base-Backbone interact. energy: -0.782 local terms energy: -142.310619 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -38.692 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -436.853940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.853940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.729247 (E_RNA) where: Base-Base interactions energy: -323.176 where: short stacking energy: -129.242 Base-Backbone interact. energy: -0.281 local terms energy: -121.271626 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 7.875 (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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -425.891582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.891582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.507611 (E_RNA) where: Base-Base interactions energy: -305.768 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.094 local terms energy: -125.645824 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -377.123464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.123464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.360027 (E_RNA) where: Base-Base interactions energy: -254.623 where: short stacking energy: -109.522 Base-Backbone interact. energy: -0.386 local terms energy: -130.350384 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -33.664 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -530.602513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438102 (E_RNA) where: Base-Base interactions energy: -375.124 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.473 local terms energy: -158.840720 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -42.835 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -512.410466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.410466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.894480 (E_RNA) where: Base-Base interactions energy: -366.827 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.830 local terms energy: -151.237341 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -46.722 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: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -518.178352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487650 (E_RNA) where: Base-Base interactions energy: -379.294 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.399 local terms energy: -143.794521 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -506.341289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.341289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.406866 (E_RNA) where: Base-Base interactions energy: -362.512 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.363 local terms energy: -149.531357 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.236 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -466.973667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.973667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.553910 (E_RNA) where: Base-Base interactions energy: -337.849 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.048 local terms energy: -135.657280 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -38.331 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -434.133736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.133736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.058430 (E_RNA) where: Base-Base interactions energy: -302.386 where: short stacking energy: -126.657 Base-Backbone interact. energy: -0.395 local terms energy: -139.277762 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -445.445107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.445107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.264175 (E_RNA) where: Base-Base interactions energy: -312.017 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.344 local terms energy: -138.903024 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -428.182351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.182351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.453916 (E_RNA) where: Base-Base interactions energy: -296.693 where: short stacking energy: -127.875 Base-Backbone interact. energy: -0.065 local terms energy: -136.696071 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -38.589 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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -437.869965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.869965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.837910 (E_RNA) where: Base-Base interactions energy: -312.554 where: short stacking energy: -132.874 Base-Backbone interact. energy: -1.404 local terms energy: -128.880479 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -344.451146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.451146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.835560 (E_RNA) where: Base-Base interactions energy: -243.622 where: short stacking energy: -107.018 Base-Backbone interact. energy: -0.135 local terms energy: -107.078688 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -537.613779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.613779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.452849 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.121 local terms energy: -159.369575 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -527.778004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.058283 (E_RNA) where: Base-Base interactions energy: -366.598 where: short stacking energy: -176.733 Base-Backbone interact. energy: -0.586 local terms energy: -165.874382 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.892 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: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -492.485598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.485598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.958047 (E_RNA) where: Base-Base interactions energy: -346.552 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.553 local terms energy: -151.852600 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -498.490820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.490820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.911808 (E_RNA) where: Base-Base interactions energy: -350.536 where: short stacking energy: -138.551 Base-Backbone interact. energy: -1.486 local terms energy: -151.890497 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -40.118 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: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -481.495837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.495837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.383359 (E_RNA) where: Base-Base interactions energy: -345.185 where: short stacking energy: -146.227 Base-Backbone interact. energy: -0.222 local terms energy: -146.975525 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 10.888 (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: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -459.810641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463762 (E_RNA) where: Base-Base interactions energy: -320.345 where: short stacking energy: -126.926 Base-Backbone interact. energy: -0.185 local terms energy: -144.934035 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -449.721041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.721041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.608859 (E_RNA) where: Base-Base interactions energy: -322.530 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.169 local terms energy: -131.910057 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -31.597 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -430.974225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.974225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.401274 (E_RNA) where: Base-Base interactions energy: -302.183 where: short stacking energy: -115.349 Base-Backbone interact. energy: -1.697 local terms energy: -131.520878 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -29.748 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -448.108467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.108467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.696467 (E_RNA) where: Base-Base interactions energy: -302.676 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.019 local terms energy: -152.001808 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 6.588 (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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -369.780284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.780284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.957141 (E_RNA) where: Base-Base interactions energy: -245.593 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.438 local terms energy: -127.925340 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -543.343322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.343322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124219 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.282 local terms energy: -154.048276 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -47.073 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: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -528.538226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.538226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.290778 (E_RNA) where: Base-Base interactions energy: -369.826 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.002 local terms energy: -163.462990 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -502.975434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.975434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.268953 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.944 local terms energy: -143.453450 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -42.930 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: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -484.069794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.069794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.520164 (E_RNA) where: Base-Base interactions energy: -333.833 where: short stacking energy: -142.736 Base-Backbone interact. energy: -2.113 local terms energy: -152.574444 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -40.902 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: 317 Temperature: 1.100000 Total energy: -484.358298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.358298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.772952 (E_RNA) where: Base-Base interactions energy: -345.261 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.103 local terms energy: -146.409776 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -40.444 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -459.840587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.840587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.799298 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.518 local terms energy: -138.695496 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -449.577353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.577353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.045696 (E_RNA) where: Base-Base interactions energy: -316.498 where: short stacking energy: -142.628 Base-Backbone interact. energy: -0.118 local terms energy: -139.429106 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -38.338 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -433.374790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.374790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.583440 (E_RNA) where: Base-Base interactions energy: -303.617 where: short stacking energy: -129.043 Base-Backbone interact. energy: -0.670 local terms energy: -134.296061 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -417.316923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.316923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.707362 (E_RNA) where: Base-Base interactions energy: -312.605 where: short stacking energy: -122.243 Base-Backbone interact. energy: 1.755 local terms energy: -110.857344 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -28.380 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -361.875779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.875779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.320587 (E_RNA) where: Base-Base interactions energy: -256.394 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.562 local terms energy: -111.363718 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -25.167 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: 318 Temperature: 0.900000 Total energy: -536.592219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.608803 (E_RNA) where: Base-Base interactions energy: -366.088 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.623 local terms energy: -175.897422 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -49.102 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: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -521.829400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024509 (E_RNA) where: Base-Base interactions energy: -360.046 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.768 local terms energy: -166.210346 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -47.755 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: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -514.801327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.801327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.320216 (E_RNA) where: Base-Base interactions energy: -352.137 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.016 local terms energy: -167.167335 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -505.598073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687210 (E_RNA) where: Base-Base interactions energy: -353.396 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.597 local terms energy: -157.694569 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -42.055 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -499.924176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.924176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.550490 (E_RNA) where: Base-Base interactions energy: -368.088 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.167 local terms energy: -138.295560 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -445.319677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.319677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.822907 (E_RNA) where: Base-Base interactions energy: -315.182 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.174 local terms energy: -136.466699 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.200 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -451.723868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.723868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.624782 (E_RNA) where: Base-Base interactions energy: -324.057 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.159 local terms energy: -132.409017 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -31.709 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -413.561643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.561643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.256169 (E_RNA) where: Base-Base interactions energy: -294.799 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.538 local terms energy: -119.919747 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 1.695 (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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -433.915187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.915187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.855568 (E_RNA) where: Base-Base interactions energy: -309.026 where: short stacking energy: -128.090 Base-Backbone interact. energy: 1.407 local terms energy: -133.236658 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -411.383035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.383035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.863275 (E_RNA) where: Base-Base interactions energy: -289.726 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.283 local terms energy: -127.854224 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -537.047283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.047283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720966 (E_RNA) where: Base-Base interactions energy: -377.247 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.505 local terms energy: -165.969298 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.076 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -526.690067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.332376 (E_RNA) where: Base-Base interactions energy: -368.692 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.096 local terms energy: -164.544613 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.527 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: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -520.645827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.645827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.338095 (E_RNA) where: Base-Base interactions energy: -359.380 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.116 local terms energy: -165.842440 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -48.380 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -496.713223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.713223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.160892 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.254 local terms energy: -146.442703 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -46.622 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -480.063192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.063192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.851749 (E_RNA) where: Base-Base interactions energy: -329.222 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.530 local terms energy: -156.099624 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -481.714657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.567241 (E_RNA) where: Base-Base interactions energy: -335.695 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.001 local terms energy: -151.871682 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -47.759 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: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -415.590230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.590230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.295592 (E_RNA) where: Base-Base interactions energy: -294.886 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.782 local terms energy: -122.628332 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -446.102189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.102189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.888541 (E_RNA) where: Base-Base interactions energy: -321.452 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.144 local terms energy: -130.292628 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -45.414 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -395.329306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.329306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.134875 (E_RNA) where: Base-Base interactions energy: -280.704 where: short stacking energy: -118.813 Base-Backbone interact. energy: -1.126 local terms energy: -115.305034 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 1.806 (S_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: 319 Temperature: 1.350000 Total energy: -432.166568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.166568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.590077 (E_RNA) where: Base-Base interactions energy: -310.489 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.522 local terms energy: -124.578920 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -33.762 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: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -530.835013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.835013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151731 (E_RNA) where: Base-Base interactions energy: -369.649 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.126 local terms energy: -166.376429 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.018 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -531.994843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.994843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.612184 (E_RNA) where: Base-Base interactions energy: -368.651 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.745 local terms energy: -166.216524 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -518.617715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.617715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.850247 (E_RNA) where: Base-Base interactions energy: -354.373 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.008 local terms energy: -169.468567 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -491.921202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.921202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.498204 (E_RNA) where: Base-Base interactions energy: -345.165 where: short stacking energy: -151.757 Base-Backbone interact. energy: 0.235 local terms energy: -151.567979 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -45.646 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: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -483.584291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.584291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.758269 (E_RNA) where: Base-Base interactions energy: -348.321 where: short stacking energy: -135.689 Base-Backbone interact. energy: -0.052 local terms energy: -141.385641 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -35.550 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -490.954875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.954875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.799458 (E_RNA) where: Base-Base interactions energy: -354.012 where: short stacking energy: -154.533 Base-Backbone interact. energy: 1.654 local terms energy: -145.441945 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -43.965 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: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -448.775386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.775386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.724562 (E_RNA) where: Base-Base interactions energy: -315.772 where: short stacking energy: -131.666 Base-Backbone interact. energy: -1.287 local terms energy: -138.664593 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 6.949 (S_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: 320 Temperature: 1.250000 Total energy: -413.548540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.548540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.055308 (E_RNA) where: Base-Base interactions energy: -288.315 where: short stacking energy: -118.629 Base-Backbone interact. energy: 1.676 local terms energy: -128.416620 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -451.692036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.692036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.580542 (E_RNA) where: Base-Base interactions energy: -325.221 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.785 local terms energy: -134.574577 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -393.319368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.319368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.307614 (E_RNA) where: Base-Base interactions energy: -288.151 where: short stacking energy: -133.808 Base-Backbone interact. energy: -0.232 local terms energy: -109.924714 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -535.545907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.545907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144371 (E_RNA) where: Base-Base interactions energy: -380.245 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.184 local terms energy: -160.715412 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -43.652 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -528.350289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.350289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.043145 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -155.538 Base-Backbone interact. energy: 0.292 local terms energy: -156.452931 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -503.441779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.441779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.813749 (E_RNA) where: Base-Base interactions energy: -352.898 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.071 local terms energy: -156.845552 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -504.370940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.370940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.339476 (E_RNA) where: Base-Base interactions energy: -372.340 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.098 local terms energy: -138.901493 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -476.392344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.392344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.474312 (E_RNA) where: Base-Base interactions energy: -326.841 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.742 local terms energy: -151.891385 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -44.106 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: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -474.636566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.636566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.578235 (E_RNA) where: Base-Base interactions energy: -330.387 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.060 local terms energy: -150.131709 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.340 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -456.777393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.777393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.083095 (E_RNA) where: Base-Base interactions energy: -330.462 where: short stacking energy: -132.591 Base-Backbone interact. energy: -0.241 local terms energy: -129.380114 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -37.962 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -440.830723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.830723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.573754 (E_RNA) where: Base-Base interactions energy: -304.950 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.218 local terms energy: -140.405434 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -36.233 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -413.651768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.651768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.468914 (E_RNA) where: Base-Base interactions energy: -285.546 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.150 local terms energy: -130.772855 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -380.799222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.799222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.164843 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -113.303 Base-Backbone interact. energy: 1.417 local terms energy: -126.169288 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 1.366 (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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -532.602416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.602416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636094 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.111 local terms energy: -161.027129 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -45.571 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -530.590582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.590582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.167445 (E_RNA) where: Base-Base interactions energy: -370.428 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.837 local terms energy: -165.902513 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 6.577 (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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -510.943017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.943017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.694603 (E_RNA) where: Base-Base interactions energy: -371.029 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.031 local terms energy: -147.634688 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -42.671 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -511.576424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.576424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.378091 (E_RNA) where: Base-Base interactions energy: -360.243 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.222 local terms energy: -156.913047 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -46.114 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -483.260641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.260641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.212088 (E_RNA) where: Base-Base interactions energy: -338.478 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.487 local terms energy: -148.247212 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -38.217 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -469.151548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.151548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.688065 (E_RNA) where: Base-Base interactions energy: -339.421 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.527 local terms energy: -132.740095 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -35.864 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -452.174348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.174348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.997973 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.951 local terms energy: -130.542828 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -33.834 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: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -419.693748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.693748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.890985 (E_RNA) where: Base-Base interactions energy: -298.167 where: short stacking energy: -123.197 Base-Backbone interact. energy: -1.214 local terms energy: -128.509469 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -2.893 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -394.593454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.593454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.917921 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -123.069 Base-Backbone interact. energy: -0.399 local terms energy: -137.288975 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -389.099482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.099482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.537800 (E_RNA) where: Base-Base interactions energy: -280.547 where: short stacking energy: -115.589 Base-Backbone interact. energy: 0.034 local terms energy: -114.024627 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -27.680 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -541.655579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.655579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756202 (E_RNA) where: Base-Base interactions energy: -381.111 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.237 local terms energy: -165.408536 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -501.919024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.919024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.908956 (E_RNA) where: Base-Base interactions energy: -358.938 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.138 local terms energy: -147.832663 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -41.075 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: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -525.293226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.293226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.702574 (E_RNA) where: Base-Base interactions energy: -365.366 where: short stacking energy: -148.571 Base-Backbone interact. energy: -0.845 local terms energy: -165.490701 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.814 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -514.877016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.877016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.617724 (E_RNA) where: Base-Base interactions energy: -365.519 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.755 local terms energy: -155.344506 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -48.282 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -477.405251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.405251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.576119 (E_RNA) where: Base-Base interactions energy: -334.543 where: short stacking energy: -131.040 Base-Backbone interact. energy: -1.015 local terms energy: -146.018225 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -36.518 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -473.484826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.484826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.856791 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.979 local terms energy: -143.947354 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -39.969 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: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -438.676555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.676555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.202691 (E_RNA) where: Base-Base interactions energy: -316.931 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.218 local terms energy: -126.054412 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -42.213 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -397.935296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.935296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.387048 (E_RNA) where: Base-Base interactions energy: -262.118 where: short stacking energy: -111.333 Base-Backbone interact. energy: -1.349 local terms energy: -136.919793 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -33.405 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: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -395.143627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.143627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.318125 (E_RNA) where: Base-Base interactions energy: -272.863 where: short stacking energy: -119.668 Base-Backbone interact. energy: 1.612 local terms energy: -125.067095 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -358.075273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.075273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.706288 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -103.687 Base-Backbone interact. energy: -0.461 local terms energy: -110.264361 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -21.208 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -542.994986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.994986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.033653 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.570 local terms energy: -173.271346 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -494.294719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.294719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081054 (E_RNA) where: Base-Base interactions energy: -344.396 where: short stacking energy: -144.913 Base-Backbone interact. energy: -0.397 local terms energy: -155.287919 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -44.130 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: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -524.950475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.950475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.666795 (E_RNA) where: Base-Base interactions energy: -363.927 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.482 local terms energy: -168.257447 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -515.116981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.116981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.550715 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.124 local terms energy: -158.481769 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.559 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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -501.277175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.277175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157319 (E_RNA) where: Base-Base interactions energy: -357.286 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.505 local terms energy: -148.366952 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -44.206 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -454.654518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.654518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.052393 (E_RNA) where: Base-Base interactions energy: -319.331 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.027 local terms energy: -138.694842 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -40.808 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -451.191453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.191453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.989716 (E_RNA) where: Base-Base interactions energy: -309.440 where: short stacking energy: -142.396 Base-Backbone interact. energy: 0.030 local terms energy: -144.579540 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -384.666271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.505602 (E_RNA) where: Base-Base interactions energy: -274.972 where: short stacking energy: -110.086 Base-Backbone interact. energy: -0.453 local terms energy: -112.080679 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -436.988473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.988473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.958211 (E_RNA) where: Base-Base interactions energy: -310.262 where: short stacking energy: -132.029 Base-Backbone interact. energy: -1.086 local terms energy: -130.610695 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -31.923 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -328.055172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.055172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.715345 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -94.091 Base-Backbone interact. energy: -0.797 local terms energy: -91.454904 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -16.197 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -543.366638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.366638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971449 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.446 local terms energy: -164.586285 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -43.460 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: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -529.737841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.900390 (E_RNA) where: Base-Base interactions energy: -368.730 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.042 local terms energy: -167.128941 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -485.521478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.798411 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -156.335 Base-Backbone interact. energy: 0.466 local terms energy: -146.500615 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -502.377334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.377334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.114385 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -146.865 Base-Backbone interact. energy: 0.254 local terms energy: -150.059170 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -42.134 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -489.342814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.342814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.314937 (E_RNA) where: Base-Base interactions energy: -340.065 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.372 local terms energy: -153.877435 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -453.579962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.579962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.300935 (E_RNA) where: Base-Base interactions energy: -318.993 where: short stacking energy: -132.985 Base-Backbone interact. energy: 0.440 local terms energy: -142.748685 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -39.171 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -432.124944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.124944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.749936 (E_RNA) where: Base-Base interactions energy: -303.365 where: short stacking energy: -127.204 Base-Backbone interact. energy: 2.666 local terms energy: -137.051153 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -443.487934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.487934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.642436 (E_RNA) where: Base-Base interactions energy: -310.452 where: short stacking energy: -128.761 Base-Backbone interact. energy: 3.514 local terms energy: -142.703867 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -31.789 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -396.293423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.293423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.176442 (E_RNA) where: Base-Base interactions energy: -276.315 where: short stacking energy: -120.982 Base-Backbone interact. energy: -0.708 local terms energy: -123.153603 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -31.819 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -321.925129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.925129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.567231 (E_RNA) where: Base-Base interactions energy: -220.812 where: short stacking energy: -86.156 Base-Backbone interact. energy: -0.753 local terms energy: -106.001991 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -17.769 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -540.973734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.943251 (E_RNA) where: Base-Base interactions energy: -369.703 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.129 local terms energy: -176.110901 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.317 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -525.632965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.632965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.093344 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.108 local terms energy: -152.983217 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -526.753651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.753651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.301139 (E_RNA) where: Base-Base interactions energy: -367.523 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.541 local terms energy: -165.237336 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -474.576491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.576491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.316872 (E_RNA) where: Base-Base interactions energy: -331.241 where: short stacking energy: -144.078 Base-Backbone interact. energy: 0.022 local terms energy: -150.097759 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -43.651 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -472.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.964660 (E_RNA) where: Base-Base interactions energy: -336.961 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.117 local terms energy: -141.886640 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -40.636 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -485.331435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.331435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.379611 (E_RNA) where: Base-Base interactions energy: -334.623 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.140 local terms energy: -156.617063 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -444.942038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.942038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.968125 (E_RNA) where: Base-Base interactions energy: -313.555 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.170 local terms energy: -137.243206 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -38.499 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: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -447.326319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.326319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.217122 (E_RNA) where: Base-Base interactions energy: -316.441 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.715 local terms energy: -135.060870 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -37.546 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -390.283485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.283485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.305314 (E_RNA) where: Base-Base interactions energy: -274.885 where: short stacking energy: -115.121 Base-Backbone interact. energy: -1.075 local terms energy: -115.344879 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -321.838030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.838030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.717371 (E_RNA) where: Base-Base interactions energy: -219.190 where: short stacking energy: -92.571 Base-Backbone interact. energy: 0.446 local terms energy: -106.973606 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. 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: -528.208403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.208403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.573306 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.077 local terms energy: -173.976478 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -526.658788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.658788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.410855 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.127 local terms energy: -156.491767 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -516.307925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.307925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.657367 (E_RNA) where: Base-Base interactions energy: -363.204 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.255 local terms energy: -157.198289 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -41.957 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: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -509.989773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.989773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.819233 (E_RNA) where: Base-Base interactions energy: -357.861 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.053 local terms energy: -157.905179 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -473.439158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.439158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.368827 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.306 local terms energy: -153.283151 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 7.930 (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: 327 Temperature: 1.150000 Total energy: -444.117108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.117108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.974041 (E_RNA) where: Base-Base interactions energy: -330.522 where: short stacking energy: -124.548 Base-Backbone interact. energy: -1.631 local terms energy: -120.820892 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. 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: -453.879673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.855238 (E_RNA) where: Base-Base interactions energy: -321.215 where: short stacking energy: -131.292 Base-Backbone interact. energy: -1.105 local terms energy: -137.535913 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 5.976 (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: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -432.499837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.499837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.021909 (E_RNA) where: Base-Base interactions energy: -307.265 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.518 local terms energy: -131.239251 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -41.312 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -424.690660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.690660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.074707 (E_RNA) where: Base-Base interactions energy: -293.734 where: short stacking energy: -126.156 Base-Backbone interact. energy: -0.297 local terms energy: -137.044296 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -342.725182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.725182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.528173 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.267 local terms energy: -113.914671 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -21.377 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -536.262882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.262882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.074719 (E_RNA) where: Base-Base interactions energy: -381.557 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.902 local terms energy: -158.616057 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -46.526 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -522.630649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.630649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.064681 (E_RNA) where: Base-Base interactions energy: -374.986 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.283 local terms energy: -153.795491 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.690 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: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -528.382994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.382994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.869313 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.213 local terms energy: -164.236697 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -507.363028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.363028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.450882 (E_RNA) where: Base-Base interactions energy: -358.433 where: short stacking energy: -147.233 Base-Backbone interact. energy: -1.539 local terms energy: -154.479535 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -473.106899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.106899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.214949 (E_RNA) where: Base-Base interactions energy: -333.686 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.121 local terms energy: -145.407728 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.411 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -447.186933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.186933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.254661 (E_RNA) where: Base-Base interactions energy: -322.738 where: short stacking energy: -137.457 Base-Backbone interact. energy: -1.539 local terms energy: -130.977769 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -35.896 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -461.014767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.014767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.918493 (E_RNA) where: Base-Base interactions energy: -320.622 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.050 local terms energy: -147.246025 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -450.020027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.020027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.465446 (E_RNA) where: Base-Base interactions energy: -316.632 where: short stacking energy: -130.742 Base-Backbone interact. energy: -0.681 local terms energy: -135.152280 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 2.445 (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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -429.790044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.790044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.720805 (E_RNA) where: Base-Base interactions energy: -307.952 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.050 local terms energy: -129.719670 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -348.768919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.768919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.260142 (E_RNA) where: Base-Base interactions energy: -238.708 where: short stacking energy: -93.652 Base-Backbone interact. energy: 0.228 local terms energy: -111.780511 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -26.044 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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -543.090770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.090770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096885 (E_RNA) where: Base-Base interactions energy: -382.147 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.051 local terms energy: -165.898639 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -531.685340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.685340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885049 (E_RNA) where: Base-Base interactions energy: -375.912 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.196 local terms energy: -159.777333 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -526.268573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.268573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.170254 (E_RNA) where: Base-Base interactions energy: -361.169 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.092 local terms energy: -169.909534 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -491.705183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.705183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280090 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.424 local terms energy: -149.876891 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -41.201 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: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -474.081280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.081280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.137256 (E_RNA) where: Base-Base interactions energy: -325.579 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.562 local terms energy: -151.996632 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -469.301512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.301512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.728900 (E_RNA) where: Base-Base interactions energy: -331.923 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.390 local terms energy: -143.415492 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -41.139 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: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -452.009984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.009984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.025036 (E_RNA) where: Base-Base interactions energy: -319.735 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.327 local terms energy: -140.963712 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -439.086717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.086717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.771602 (E_RNA) where: Base-Base interactions energy: -318.231 where: short stacking energy: -135.096 Base-Backbone interact. energy: -0.408 local terms energy: -125.131800 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -32.594 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -400.240104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.240104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.299360 (E_RNA) where: Base-Base interactions energy: -296.982 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.148 local terms energy: -105.169413 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -33.472 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -367.731036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.731036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.015510 (E_RNA) where: Base-Base interactions energy: -259.122 where: short stacking energy: -105.281 Base-Backbone interact. energy: -0.577 local terms energy: -110.316412 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -544.125680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.125680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592661 (E_RNA) where: Base-Base interactions energy: -372.200 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.445 local terms energy: -176.947098 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -52.320 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -538.493151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068664 (E_RNA) where: Base-Base interactions energy: -381.277 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.357 local terms energy: -161.434583 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -47.223 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: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -524.949725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.949725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.848621 (E_RNA) where: Base-Base interactions energy: -372.822 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.115 local terms energy: -155.910882 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -45.004 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -515.651033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.989348 (E_RNA) where: Base-Base interactions energy: -363.821 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.097 local terms energy: -158.070911 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -43.413 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: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -473.191398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.191398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.523909 (E_RNA) where: Base-Base interactions energy: -339.767 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.016 local terms energy: -137.740869 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -39.162 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -457.701883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.701883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.476552 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.484 local terms energy: -142.664570 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -32.075 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -456.216727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.216727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.165605 (E_RNA) where: Base-Base interactions energy: -330.843 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.446 local terms energy: -130.876939 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -37.185 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -430.041865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.041865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.481018 (E_RNA) where: Base-Base interactions energy: -301.663 where: short stacking energy: -126.469 Base-Backbone interact. energy: -0.614 local terms energy: -137.204719 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 9.439 (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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -373.547299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.547299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.280509 (E_RNA) where: Base-Base interactions energy: -268.473 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.608 local terms energy: -105.199208 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -368.242587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.242587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.730128 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -117.141 Base-Backbone interact. energy: -0.042 local terms energy: -108.704465 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -524.508047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.508047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.719811 (E_RNA) where: Base-Base interactions energy: -369.971 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.584 local terms energy: -161.164856 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -534.057668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.057668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.185091 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.729 local terms energy: -162.950248 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -46.815 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: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -526.981382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.981382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.145139 (E_RNA) where: Base-Base interactions energy: -375.384 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.111 local terms energy: -156.649775 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -44.770 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -495.111155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.111155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.287799 (E_RNA) where: Base-Base interactions energy: -341.253 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.020 local terms energy: -159.014528 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -491.355017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.355017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.282089 (E_RNA) where: Base-Base interactions energy: -346.506 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.013 local terms energy: -148.763112 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 3.927 (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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -471.105517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.105517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.251278 (E_RNA) where: Base-Base interactions energy: -320.779 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.210 local terms energy: -156.262558 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -42.571 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -446.636404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.636404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.567264 (E_RNA) where: Base-Base interactions energy: -310.465 where: short stacking energy: -136.090 Base-Backbone interact. energy: -0.718 local terms energy: -140.384299 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -39.797 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: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -446.559347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.559347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.110875 (E_RNA) where: Base-Base interactions energy: -320.027 where: short stacking energy: -143.023 Base-Backbone interact. energy: -0.128 local terms energy: -132.955475 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 6.552 (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: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -379.940106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.940106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.369251 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.529 local terms energy: -125.018416 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -363.426635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.426635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.877102 (E_RNA) where: Base-Base interactions energy: -257.822 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.384 local terms energy: -107.671451 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -34.190 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -534.421388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.421388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.064490 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.807 local terms energy: -160.585578 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -533.852366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.852366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.716172 (E_RNA) where: Base-Base interactions energy: -362.311 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.768 local terms energy: -174.636924 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 3.864 (S_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: 332 Temperature: 1.000000 Total energy: -488.512237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.512237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.544562 (E_RNA) where: Base-Base interactions energy: -334.265 where: short stacking energy: -134.405 Base-Backbone interact. energy: -0.215 local terms energy: -157.064379 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -507.592215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.592215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.342483 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.039 local terms energy: -156.662737 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -46.266 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: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -500.804050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.804050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.046115 (E_RNA) where: Base-Base interactions energy: -359.623 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.045 local terms energy: -147.377638 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -44.925 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -461.186116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.186116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.816431 (E_RNA) where: Base-Base interactions energy: -314.700 where: short stacking energy: -128.018 Base-Backbone interact. energy: -0.114 local terms energy: -152.002597 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -461.381185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.381185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.776466 (E_RNA) where: Base-Base interactions energy: -329.586 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.746 local terms energy: -136.444397 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -42.694 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -447.166126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.166126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.674708 (E_RNA) where: Base-Base interactions energy: -310.989 where: short stacking energy: -135.834 Base-Backbone interact. energy: 1.954 local terms energy: -145.638920 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 7.509 (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: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -395.182665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.182665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.629647 (E_RNA) where: Base-Base interactions energy: -276.379 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.598 local terms energy: -120.652434 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -23.216 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -373.959236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.959236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.128814 (E_RNA) where: Base-Base interactions energy: -252.943 where: short stacking energy: -106.506 Base-Backbone interact. energy: 1.369 local terms energy: -124.554761 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -538.030648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.030648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.701394 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.193 local terms energy: -165.942789 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.453 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -520.004265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.004265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438201 (E_RNA) where: Base-Base interactions energy: -370.721 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.160 local terms energy: -154.557830 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -45.711 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: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -476.273508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.273508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.641052 (E_RNA) where: Base-Base interactions energy: -338.461 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.857 local terms energy: -141.323261 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -496.210634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.210634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.901308 (E_RNA) where: Base-Base interactions energy: -360.182 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.164 local terms energy: -142.554803 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -47.308 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -461.169196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.169196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.183459 (E_RNA) where: Base-Base interactions energy: -327.110 where: short stacking energy: -129.210 Base-Backbone interact. energy: -0.418 local terms energy: -139.655737 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -464.620341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.620341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.955779 (E_RNA) where: Base-Base interactions energy: -348.937 where: short stacking energy: -148.826 Base-Backbone interact. energy: 1.425 local terms energy: -124.444071 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -32.411 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -453.426571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.426571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.013400 (E_RNA) where: Base-Base interactions energy: -321.568 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.694 local terms energy: -136.750544 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -38.716 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: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -436.939000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.939000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.072460 (E_RNA) where: Base-Base interactions energy: -312.314 where: short stacking energy: -132.116 Base-Backbone interact. energy: -0.051 local terms energy: -130.707864 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -382.212388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.212388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.754200 (E_RNA) where: Base-Base interactions energy: -264.832 where: short stacking energy: -120.387 Base-Backbone interact. energy: -1.158 local terms energy: -118.764695 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 2.542 (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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -383.324853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.324853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.522793 (E_RNA) where: Base-Base interactions energy: -271.603 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.294 local terms energy: -113.625439 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -30.556 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -549.042835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.042835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.493642 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -158.487 Base-Backbone interact. energy: -1.461 local terms energy: -173.138090 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -529.383127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.383127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.490677 (E_RNA) where: Base-Base interactions energy: -372.567 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.149 local terms energy: -163.775166 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -43.420 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: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -500.403108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.965274 (E_RNA) where: Base-Base interactions energy: -356.061 where: short stacking energy: -151.381 Base-Backbone interact. energy: 0.219 local terms energy: -149.123262 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.562 (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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -511.372739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.372739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772723 (E_RNA) where: Base-Base interactions energy: -365.536 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.107 local terms energy: -152.129798 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -47.115 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -486.276535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.276535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.188275 (E_RNA) where: Base-Base interactions energy: -345.443 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.252 local terms energy: -147.492622 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -467.131265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.131265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.394139 (E_RNA) where: Base-Base interactions energy: -333.067 where: short stacking energy: -141.266 Base-Backbone interact. energy: -0.107 local terms energy: -139.220317 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -444.813937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.813937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.874780 (E_RNA) where: Base-Base interactions energy: -314.663 where: short stacking energy: -131.372 Base-Backbone interact. energy: -1.063 local terms energy: -135.148877 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -30.355 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -420.775032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.775032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.897982 (E_RNA) where: Base-Base interactions energy: -299.858 where: short stacking energy: -115.177 Base-Backbone interact. energy: -1.786 local terms energy: -126.253703 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -360.434128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.434128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.670580 (E_RNA) where: Base-Base interactions energy: -258.434 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.314 local terms energy: -104.921955 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -351.609695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.609695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.700430 (E_RNA) where: Base-Base interactions energy: -246.595 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.148 local terms energy: -108.957050 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -28.828 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -536.428809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.428809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.301142 (E_RNA) where: Base-Base interactions energy: -383.304 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.255 local terms energy: -159.742905 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 6.872 (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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -512.619211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.619211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.517533 (E_RNA) where: Base-Base interactions energy: -367.536 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.010 local terms energy: -147.971513 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -518.613692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.613692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.629684 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.011 local terms energy: -152.780795 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -500.668665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.668665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.705468 (E_RNA) where: Base-Base interactions energy: -355.569 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.269 local terms energy: -151.867486 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -46.739 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -505.417946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.417946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.497604 (E_RNA) where: Base-Base interactions energy: -359.344 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.233 local terms energy: -152.920324 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 7.080 (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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -478.606873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.606873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.647150 (E_RNA) where: Base-Base interactions energy: -340.930 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.052 local terms energy: -141.664766 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -41.635 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -435.695977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.695977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.173573 (E_RNA) where: Base-Base interactions energy: -300.486 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.808 local terms energy: -137.879417 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 3.478 (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: 335 Temperature: 1.250000 Total energy: -432.235113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.235113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.930202 (E_RNA) where: Base-Base interactions energy: -305.509 where: short stacking energy: -133.011 Base-Backbone interact. energy: -0.143 local terms energy: -134.278221 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -37.924 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: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -408.373242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.373242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.479697 (E_RNA) where: Base-Base interactions energy: -289.573 where: short stacking energy: -119.005 Base-Backbone interact. energy: -0.495 local terms energy: -125.411653 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -364.753891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.753891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.734688 (E_RNA) where: Base-Base interactions energy: -248.315 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.089 local terms energy: -117.330526 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -21.427 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -531.609630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.609630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.056316 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.523 local terms energy: -165.220109 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -47.328 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -532.660357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.660357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.154748 (E_RNA) where: Base-Base interactions energy: -372.078 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.392 local terms energy: -165.684768 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -511.072986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.072986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.125066 (E_RNA) where: Base-Base interactions energy: -353.029 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.582 local terms energy: -161.513700 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -495.729562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.729562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.170955 (E_RNA) where: Base-Base interactions energy: -347.906 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.253 local terms energy: -154.012474 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -481.385416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.385416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.287928 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.428 local terms energy: -142.261628 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -39.505 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -464.079098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.079098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.645807 (E_RNA) where: Base-Base interactions energy: -320.125 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.141 local terms energy: -150.379266 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -461.805157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.805157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.571068 (E_RNA) where: Base-Base interactions energy: -328.736 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.020 local terms energy: -140.815572 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -40.356 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -432.619710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.619710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.089175 (E_RNA) where: Base-Base interactions energy: -303.877 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.486 local terms energy: -134.726260 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -30.889 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -427.655111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.655111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.871950 (E_RNA) where: Base-Base interactions energy: -300.818 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.177 local terms energy: -134.876816 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -360.769154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.769154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.400672 (E_RNA) where: Base-Base interactions energy: -250.269 where: short stacking energy: -97.240 Base-Backbone interact. energy: -0.764 local terms energy: -111.367638 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -21.416 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: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -548.250207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.250207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.643120 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.104 local terms energy: -159.241048 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.691 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -525.906917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.906917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.513526 (E_RNA) where: Base-Base interactions energy: -370.616 where: short stacking energy: -148.782 Base-Backbone interact. energy: -1.845 local terms energy: -159.052611 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -506.756943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.756943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.587577 (E_RNA) where: Base-Base interactions energy: -350.558 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.428 local terms energy: -163.601461 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 7.831 (S_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: 337 Temperature: 1.050000 Total energy: -495.513265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.513265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.635063 (E_RNA) where: Base-Base interactions energy: -346.781 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.154 local terms energy: -153.699943 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -45.697 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: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -470.166230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.166230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.776055 (E_RNA) where: Base-Base interactions energy: -339.149 where: short stacking energy: -141.619 Base-Backbone interact. energy: -0.485 local terms energy: -138.141675 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -452.239028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.239028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.763384 (E_RNA) where: Base-Base interactions energy: -323.629 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.398 local terms energy: -133.735815 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -460.763235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.763235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.693456 (E_RNA) where: Base-Base interactions energy: -318.991 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.688 local terms energy: -149.014809 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -434.187054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.187054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.271648 (E_RNA) where: Base-Base interactions energy: -305.922 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.362 local terms energy: -134.988259 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -413.289693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.289693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.502646 (E_RNA) where: Base-Base interactions energy: -296.485 where: short stacking energy: -129.755 Base-Backbone interact. energy: -1.036 local terms energy: -121.981933 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -30.472 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: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -338.549698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.549698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.881596 (E_RNA) where: Base-Base interactions energy: -236.189 where: short stacking energy: -102.869 Base-Backbone interact. energy: -1.449 local terms energy: -105.242948 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -534.919607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.919607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.103497 (E_RNA) where: Base-Base interactions energy: -380.026 where: short stacking energy: -153.387 Base-Backbone interact. energy: 1.372 local terms energy: -161.449445 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -530.561582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.561582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974334 (E_RNA) where: Base-Base interactions energy: -373.907 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.347 local terms energy: -162.720116 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -49.382 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -503.587017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.587017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.657415 (E_RNA) where: Base-Base interactions energy: -344.750 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.029 local terms energy: -164.877953 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -45.511 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -501.082669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.082669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559123 (E_RNA) where: Base-Base interactions energy: -356.982 where: short stacking energy: -135.729 Base-Backbone interact. energy: -0.682 local terms energy: -149.895602 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -464.125975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.868531 (E_RNA) where: Base-Base interactions energy: -334.108 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.126 local terms energy: -137.634539 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -447.367050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.367050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.377805 (E_RNA) where: Base-Base interactions energy: -312.356 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.412 local terms energy: -138.610658 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -448.440712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.440712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.110886 (E_RNA) where: Base-Base interactions energy: -315.855 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.613 local terms energy: -135.643345 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -443.937025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.937025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.044232 (E_RNA) where: Base-Base interactions energy: -329.080 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.011 local terms energy: -123.953388 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -374.713500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.713500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.052745 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -112.678 Base-Backbone interact. energy: 0.266 local terms energy: -116.598171 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -386.293251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.293251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.804687 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -100.231 Base-Backbone interact. energy: -1.466 local terms energy: -121.367917 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -24.665 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -536.375748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.375748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.456740 (E_RNA) where: Base-Base interactions energy: -380.172 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.277 local terms energy: -163.007983 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -44.977 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: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -520.236647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.236647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.414680 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.053 local terms energy: -171.258667 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.805 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: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -530.510405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.510405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.555907 (E_RNA) where: Base-Base interactions energy: -370.719 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.053 local terms energy: -166.784153 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.417 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: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -507.821959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.821959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864585 (E_RNA) where: Base-Base interactions energy: -357.086 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.332 local terms energy: -157.446289 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -42.015 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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -493.279208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.279208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.984134 (E_RNA) where: Base-Base interactions energy: -362.148 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.367 local terms energy: -136.468822 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -460.133149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.133149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.614766 (E_RNA) where: Base-Base interactions energy: -328.039 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.005 local terms energy: -137.570770 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -40.614 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -438.593545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.593545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.829255 (E_RNA) where: Base-Base interactions energy: -325.575 where: short stacking energy: -131.275 Base-Backbone interact. energy: -1.087 local terms energy: -118.167228 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -32.551 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: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -419.891200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.891200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.033758 (E_RNA) where: Base-Base interactions energy: -308.536 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.644 local terms energy: -115.853710 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -20.581 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -354.922178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.922178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.446114 (E_RNA) where: Base-Base interactions energy: -249.935 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.850 local terms energy: -106.661539 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -370.588469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.588469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.998305 (E_RNA) where: Base-Base interactions energy: -258.100 where: short stacking energy: -100.575 Base-Backbone interact. energy: -0.818 local terms energy: -113.080298 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -534.799674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435741 (E_RNA) where: Base-Base interactions energy: -371.822 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.018 local terms energy: -169.595898 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.001 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -523.766987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.766987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.386246 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.717 local terms energy: -162.937092 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -512.848670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.848670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.115142 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.162 local terms energy: -154.452318 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -501.437929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.437929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.396988 (E_RNA) where: Base-Base interactions energy: -350.139 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.639 local terms energy: -157.619181 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -487.782384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.782384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.494812 (E_RNA) where: Base-Base interactions energy: -351.670 where: short stacking energy: -156.394 Base-Backbone interact. energy: -1.373 local terms energy: -141.451388 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -453.224102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.224102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.733540 (E_RNA) where: Base-Base interactions energy: -327.490 where: short stacking energy: -128.160 Base-Backbone interact. energy: -0.837 local terms energy: -128.406455 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -31.768 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -459.684659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.684659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.738365 (E_RNA) where: Base-Base interactions energy: -324.649 where: short stacking energy: -141.224 Base-Backbone interact. energy: 0.343 local terms energy: -140.432171 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -41.190 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -436.166610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.763903 (E_RNA) where: Base-Base interactions energy: -300.657 where: short stacking energy: -125.723 Base-Backbone interact. energy: -0.606 local terms energy: -141.500600 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -385.674623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.674623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.957620 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -117.408 Base-Backbone interact. energy: -0.138 local terms energy: -117.926422 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -326.689826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.689826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.406650 (E_RNA) where: Base-Base interactions energy: -226.905 where: short stacking energy: -84.694 Base-Backbone interact. energy: -0.384 local terms energy: -103.117377 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -17.817 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: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -537.855021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.855021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.730113 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.010 local terms energy: -162.343201 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -519.530637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.530637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.372557 (E_RNA) where: Base-Base interactions energy: -369.396 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.003 local terms energy: -157.973503 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -508.420111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.420111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.009946 (E_RNA) where: Base-Base interactions energy: -361.706 where: short stacking energy: -154.255 Base-Backbone interact. energy: 1.296 local terms energy: -153.600065 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -512.981867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.981867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.992363 (E_RNA) where: Base-Base interactions energy: -364.924 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.667 local terms energy: -152.401518 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -480.174889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.750890 (E_RNA) where: Base-Base interactions energy: -334.213 where: short stacking energy: -147.567 Base-Backbone interact. energy: -1.405 local terms energy: -151.132591 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -37.659 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -460.297212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.297212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.605898 (E_RNA) where: Base-Base interactions energy: -320.986 where: short stacking energy: -131.513 Base-Backbone interact. energy: -0.830 local terms energy: -144.789602 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -33.245 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -446.736719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.736719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.791716 (E_RNA) where: Base-Base interactions energy: -319.256 where: short stacking energy: -139.315 Base-Backbone interact. energy: -0.151 local terms energy: -134.384489 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -42.487 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -439.630287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.630287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.986815 (E_RNA) where: Base-Base interactions energy: -297.448 where: short stacking energy: -118.556 Base-Backbone interact. energy: -0.889 local terms energy: -147.649704 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -33.509 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -391.322819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.322819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.061026 (E_RNA) where: Base-Base interactions energy: -276.219 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.119 local terms energy: -116.722803 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -347.789503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.789503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.541082 (E_RNA) where: Base-Base interactions energy: -246.309 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.550 local terms energy: -106.681261 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -542.707494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.707494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006304 (E_RNA) where: Base-Base interactions energy: -371.206 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.350 local terms energy: -176.450068 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -530.439884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.355124 (E_RNA) where: Base-Base interactions energy: -387.533 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.007 local terms energy: -149.815625 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -509.294864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.294864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849644 (E_RNA) where: Base-Base interactions energy: -364.377 where: short stacking energy: -154.043 Base-Backbone interact. energy: -1.168 local terms energy: -149.304794 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -43.033 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: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -507.375536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.375536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.348149 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -142.880 Base-Backbone interact. energy: -1.166 local terms energy: -149.300948 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 7.973 (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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -467.748628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.748628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.079862 (E_RNA) where: Base-Base interactions energy: -340.727 where: short stacking energy: -136.771 Base-Backbone interact. energy: 1.301 local terms energy: -134.654180 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -454.968576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.968576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.783463 (E_RNA) where: Base-Base interactions energy: -314.520 where: short stacking energy: -136.899 Base-Backbone interact. energy: 0.066 local terms energy: -146.329865 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -38.349 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -448.981946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.981946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.714597 (E_RNA) where: Base-Base interactions energy: -313.688 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.145 local terms energy: -139.882029 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -37.044 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -423.536224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.536224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.130386 (E_RNA) where: Base-Base interactions energy: -300.278 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.359 local terms energy: -128.493799 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -34.645 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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -414.401055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.401055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.294934 (E_RNA) where: Base-Base interactions energy: -296.709 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.375 local terms energy: -126.211035 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -360.848849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.848849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.234486 (E_RNA) where: Base-Base interactions energy: -254.089 where: short stacking energy: -111.427 Base-Backbone interact. energy: 0.901 local terms energy: -110.047335 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -538.217576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.217576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.589977 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.146 local terms energy: -161.668911 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -48.505 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: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -528.404638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.404638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.759974 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.180 local terms energy: -152.796411 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -510.506603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.506603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.375745 (E_RNA) where: Base-Base interactions energy: -353.492 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.165 local terms energy: -164.718566 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -484.278261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.960670 (E_RNA) where: Base-Base interactions energy: -328.723 where: short stacking energy: -137.940 Base-Backbone interact. energy: -0.139 local terms energy: -160.099052 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -42.878 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -489.165595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.165595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720252 (E_RNA) where: Base-Base interactions energy: -345.553 where: short stacking energy: -146.447 Base-Backbone interact. energy: -0.467 local terms energy: -147.699799 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -449.648750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.648750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.312180 (E_RNA) where: Base-Base interactions energy: -310.906 where: short stacking energy: -125.151 Base-Backbone interact. energy: 1.039 local terms energy: -142.445458 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -450.505400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.505400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.205335 (E_RNA) where: Base-Base interactions energy: -316.176 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.423 local terms energy: -139.606378 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -37.995 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: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -432.968287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.968287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.811486 (E_RNA) where: Base-Base interactions energy: -315.629 where: short stacking energy: -124.433 Base-Backbone interact. energy: 1.703 local terms energy: -124.886439 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -0.213 tors. eta vs tors. theta energy: -31.728 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -420.836213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.836213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.665733 (E_RNA) where: Base-Base interactions energy: -305.539 where: short stacking energy: -123.406 Base-Backbone interact. energy: 1.804 local terms energy: -124.930986 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -368.302185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.302185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.024548 (E_RNA) where: Base-Base interactions energy: -254.222 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.943 local terms energy: -114.859717 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -30.321 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -542.890483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238044 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.198 local terms energy: -167.605936 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.081 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: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -538.544385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.544385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.516340 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.250 local terms energy: -171.884025 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -504.077085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.077085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.598467 (E_RNA) where: Base-Base interactions energy: -342.509 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.075 local terms energy: -167.013662 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.218 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -495.453595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.453595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.862160 (E_RNA) where: Base-Base interactions energy: -356.304 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.809 local terms energy: -142.749051 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -43.895 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -474.691908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.691908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.881210 (E_RNA) where: Base-Base interactions energy: -337.574 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.151 local terms energy: -141.156620 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -461.305512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.305512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.827747 (E_RNA) where: Base-Base interactions energy: -335.493 where: short stacking energy: -140.752 Base-Backbone interact. energy: -1.675 local terms energy: -129.660316 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -42.665 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -430.531165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.531165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.743398 (E_RNA) where: Base-Base interactions energy: -304.185 where: short stacking energy: -125.073 Base-Backbone interact. energy: 5.453 local terms energy: -133.011834 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 1.212 (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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -452.102172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.102172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.627419 (E_RNA) where: Base-Base interactions energy: -322.255 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.028 local terms energy: -136.344265 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -37.251 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: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -372.267349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.267349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.975390 (E_RNA) where: Base-Base interactions energy: -260.714 where: short stacking energy: -102.043 Base-Backbone interact. energy: 0.796 local terms energy: -113.056945 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -415.839961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.839961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.397486 (E_RNA) where: Base-Base interactions energy: -293.911 where: short stacking energy: -124.918 Base-Backbone interact. energy: 1.183 local terms energy: -130.669193 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 7.558 (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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -539.688396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.688396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.419345 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.501 local terms energy: -161.295317 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -505.547940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.547940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.947045 (E_RNA) where: Base-Base interactions energy: -362.071 where: short stacking energy: -141.585 Base-Backbone interact. energy: -1.947 local terms energy: -145.929203 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -529.322499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.397147 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.243 local terms energy: -151.389198 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -41.613 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: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -493.925656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.925656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.754835 (E_RNA) where: Base-Base interactions energy: -357.562 where: short stacking energy: -141.662 Base-Backbone interact. energy: -1.025 local terms energy: -140.167387 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -40.740 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: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -475.390874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.390874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.881033 (E_RNA) where: Base-Base interactions energy: -345.389 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.140 local terms energy: -137.351989 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -42.306 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -484.932117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.356246 (E_RNA) where: Base-Base interactions energy: -341.688 where: short stacking energy: -145.000 Base-Backbone interact. energy: -0.532 local terms energy: -147.136497 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -42.122 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: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -440.098620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.098620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.235969 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -117.545 Base-Backbone interact. energy: -0.596 local terms energy: -119.424614 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -31.705 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -456.768890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.768890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.225781 (E_RNA) where: Base-Base interactions energy: -319.870 where: short stacking energy: -139.480 Base-Backbone interact. energy: -0.185 local terms energy: -141.170776 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -400.769799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.454010 (E_RNA) where: Base-Base interactions energy: -283.987 where: short stacking energy: -122.988 Base-Backbone interact. energy: 3.527 local terms energy: -122.994059 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -37.887 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -376.741051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.741051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.630573 (E_RNA) where: Base-Base interactions energy: -262.728 where: short stacking energy: -106.273 Base-Backbone interact. energy: -0.091 local terms energy: -116.810757 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -17.545 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -505.647938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.647938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.642269 (E_RNA) where: Base-Base interactions energy: -346.502 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.578 local terms energy: -163.562166 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -539.704855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.704855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.922566 (E_RNA) where: Base-Base interactions energy: -380.880 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.231 local terms energy: -164.811721 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -524.477180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.477180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.988275 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -158.131 Base-Backbone interact. energy: -1.472 local terms energy: -150.915824 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -46.571 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -500.973643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.973643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.053808 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -147.705 Base-Backbone interact. energy: 0.109 local terms energy: -150.193518 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -472.323914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.323914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.346357 (E_RNA) where: Base-Base interactions energy: -325.776 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.004 local terms energy: -153.565971 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -42.190 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: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -462.884465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.884465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.049335 (E_RNA) where: Base-Base interactions energy: -313.350 where: short stacking energy: -140.433 Base-Backbone interact. energy: -0.866 local terms energy: -153.833193 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -42.252 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -501.131201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.131201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.687719 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -155.741 Base-Backbone interact. energy: 0.537 local terms energy: -157.123974 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.487 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -440.903084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.903084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.516262 (E_RNA) where: Base-Base interactions energy: -309.517 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.783 local terms energy: -133.216210 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 2.613 (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: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -355.179419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.179419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.974266 (E_RNA) where: Base-Base interactions energy: -249.392 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.699 local terms energy: -106.883067 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -22.058 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -397.088111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.088111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.428579 (E_RNA) where: Base-Base interactions energy: -276.867 where: short stacking energy: -116.719 Base-Backbone interact. energy: 0.236 local terms energy: -122.797999 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 2.340 (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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -525.620457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.620457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.807179 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.024 local terms energy: -165.666921 where: bonds (distance) C4'-P energy: -34.464 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -46.041 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: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -532.065643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.065643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242756 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.495 local terms energy: -169.913737 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -516.157050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.157050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.576503 (E_RNA) where: Base-Base interactions energy: -367.778 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.491 local terms energy: -153.307058 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -43.152 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -487.998044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.998044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.302319 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.091 local terms energy: -157.669358 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -490.128422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.592608 (E_RNA) where: Base-Base interactions energy: -347.585 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.041 local terms energy: -146.966749 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -38.637 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: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -475.393283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.393283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.590315 (E_RNA) where: Base-Base interactions energy: -339.984 where: short stacking energy: -152.754 Base-Backbone interact. energy: -0.295 local terms energy: -141.311217 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -444.273999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.273999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.722273 (E_RNA) where: Base-Base interactions energy: -324.292 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.319 local terms energy: -128.111328 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.517 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -360.284138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.284138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.070666 (E_RNA) where: Base-Base interactions energy: -247.670 where: short stacking energy: -105.710 Base-Backbone interact. energy: -0.672 local terms energy: -115.728521 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 3.787 (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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -401.211091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.211091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.157311 (E_RNA) where: Base-Base interactions energy: -294.908 where: short stacking energy: -118.024 Base-Backbone interact. energy: -0.949 local terms energy: -107.300238 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -383.133909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.133909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527927 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -111.621 Base-Backbone interact. energy: 1.808 local terms energy: -127.273848 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -31.065 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -532.540906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.540906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300013 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.181 local terms energy: -151.519680 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -46.780 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: 348 Temperature: 0.950000 Total energy: -518.686383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.686383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.317188 (E_RNA) where: Base-Base interactions energy: -364.862 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.014 local terms energy: -159.441292 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -46.513 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -527.747738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.747738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.640741 (E_RNA) where: Base-Base interactions energy: -368.519 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.100 local terms energy: -166.022394 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -49.528 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: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -497.518480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.518480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697731 (E_RNA) where: Base-Base interactions energy: -354.042 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.670 local terms energy: -148.985620 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -43.904 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -483.455151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.455151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.765808 (E_RNA) where: Base-Base interactions energy: -329.638 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.021 local terms energy: -159.106957 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -475.122515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.122515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.157222 (E_RNA) where: Base-Base interactions energy: -329.829 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.017 local terms energy: -153.311168 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -425.560882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.560882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.169108 (E_RNA) where: Base-Base interactions energy: -294.969 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.019 local terms energy: -132.181029 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -37.649 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -453.597564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.597564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.711554 (E_RNA) where: Base-Base interactions energy: -323.158 where: short stacking energy: -126.855 Base-Backbone interact. energy: -0.471 local terms energy: -136.082206 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -35.190 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -407.283713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.283713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.971277 (E_RNA) where: Base-Base interactions energy: -280.856 where: short stacking energy: -107.818 Base-Backbone interact. energy: -0.335 local terms energy: -129.780199 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 3.688 (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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -353.341571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.341571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.043676 (E_RNA) where: Base-Base interactions energy: -231.641 where: short stacking energy: -87.514 Base-Backbone interact. energy: -1.899 local terms energy: -122.504189 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -25.973 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -536.982222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.982222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381175 (E_RNA) where: Base-Base interactions energy: -388.301 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.810 local terms energy: -153.270401 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -45.819 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: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -523.329372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.329372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.581955 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.700 local terms energy: -159.515619 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -50.341 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -494.705954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.705954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.645448 (E_RNA) where: Base-Base interactions energy: -343.730 where: short stacking energy: -147.850 Base-Backbone interact. energy: 0.695 local terms energy: -155.610339 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -490.495905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.495905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.271425 (E_RNA) where: Base-Base interactions energy: -334.312 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.580 local terms energy: -159.379496 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -459.070965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.070965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.616514 (E_RNA) where: Base-Base interactions energy: -330.641 where: short stacking energy: -129.485 Base-Backbone interact. energy: 1.329 local terms energy: -133.304223 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -31.528 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: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -474.116831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.116831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.293599 (E_RNA) where: Base-Base interactions energy: -342.551 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.130 local terms energy: -139.612688 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -448.893338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.893338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.455819 (E_RNA) where: Base-Base interactions energy: -315.011 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.772 local terms energy: -138.673159 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -35.216 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -436.600965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.600965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.554406 (E_RNA) where: Base-Base interactions energy: -303.446 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.558 local terms energy: -140.549933 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -411.123119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.123119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.580510 (E_RNA) where: Base-Base interactions energy: -287.453 where: short stacking energy: -105.712 Base-Backbone interact. energy: -1.243 local terms energy: -125.884569 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -339.169160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.169160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.938559 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -93.835 Base-Backbone interact. energy: -1.232 local terms energy: -95.019007 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -20.846 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -531.062961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.062961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453952 (E_RNA) where: Base-Base interactions energy: -372.939 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.667 local terms energy: -161.847705 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -47.629 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -527.317211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.317211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.810429 (E_RNA) where: Base-Base interactions energy: -383.495 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.786 local terms energy: -150.530360 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -49.006 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: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -509.306963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.306963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284964 (E_RNA) where: Base-Base interactions energy: -359.489 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.002 local terms energy: -153.793657 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -487.337092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.337092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.096353 (E_RNA) where: Base-Base interactions energy: -346.180 where: short stacking energy: -137.250 Base-Backbone interact. energy: -0.012 local terms energy: -147.903967 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -42.476 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: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -497.081685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.510436 (E_RNA) where: Base-Base interactions energy: -351.160 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.283 local terms energy: -152.067523 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -43.109 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -488.158177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.158177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.016422 (E_RNA) where: Base-Base interactions energy: -350.538 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.009 local terms energy: -145.468581 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -37.891 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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -458.986913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.986913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.230255 (E_RNA) where: Base-Base interactions energy: -318.746 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.054 local terms energy: -148.429693 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -438.058002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.058002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.576160 (E_RNA) where: Base-Base interactions energy: -303.058 where: short stacking energy: -114.813 Base-Backbone interact. energy: -0.024 local terms energy: -139.494266 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -429.308874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.308874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.343052 (E_RNA) where: Base-Base interactions energy: -301.849 where: short stacking energy: -118.570 Base-Backbone interact. energy: 2.048 local terms energy: -132.542147 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -32.988 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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -362.618624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.618624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.131839 (E_RNA) where: Base-Base interactions energy: -258.334 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.167 local terms energy: -110.630597 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -24.296 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -540.474236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.474236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.885101 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.059 local terms energy: -169.373257 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -531.909025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.909025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.558538 (E_RNA) where: Base-Base interactions energy: -387.864 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.380 local terms energy: -149.314864 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -45.759 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -490.785159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.785159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.978788 (E_RNA) where: Base-Base interactions energy: -351.728 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.196 local terms energy: -145.055407 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -42.077 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: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -504.578994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.578994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.255823 (E_RNA) where: Base-Base interactions energy: -361.895 where: short stacking energy: -148.036 Base-Backbone interact. energy: -0.562 local terms energy: -149.798768 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -500.852600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.852600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.162475 (E_RNA) where: Base-Base interactions energy: -347.697 where: short stacking energy: -147.196 Base-Backbone interact. energy: 0.405 local terms energy: -159.870593 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -486.097195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.097195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.913953 (E_RNA) where: Base-Base interactions energy: -342.326 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.404 local terms energy: -151.183896 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -46.737 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -442.404287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.404287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.962745 (E_RNA) where: Base-Base interactions energy: -318.588 where: short stacking energy: -122.677 Base-Backbone interact. energy: 1.438 local terms energy: -129.813089 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -37.160 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -425.112674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.112674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.808045 (E_RNA) where: Base-Base interactions energy: -297.201 where: short stacking energy: -124.143 Base-Backbone interact. energy: -0.694 local terms energy: -131.912972 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -32.455 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -434.094465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.094465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.726979 (E_RNA) where: Base-Base interactions energy: -300.638 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.792 local terms energy: -134.296785 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -393.201270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.201270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.275962 (E_RNA) where: Base-Base interactions energy: -271.235 where: short stacking energy: -101.650 Base-Backbone interact. energy: -0.939 local terms energy: -122.101875 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -541.665189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.665189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.728551 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.140 local terms energy: -169.058196 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -527.175992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.175992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.047670 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.077 local terms energy: -148.370777 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 5.872 (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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -513.425001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254082 (E_RNA) where: Base-Base interactions energy: -369.458 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.545 local terms energy: -148.251070 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -44.243 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -500.020523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.020523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.994978 (E_RNA) where: Base-Base interactions energy: -350.861 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.353 local terms energy: -153.781168 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -494.662008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.662008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.180464 (E_RNA) where: Base-Base interactions energy: -345.666 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.253 local terms energy: -153.261599 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -450.390001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.390001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.757463 (E_RNA) where: Base-Base interactions energy: -323.102 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.025 local terms energy: -132.629876 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -442.948570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.948570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.169018 (E_RNA) where: Base-Base interactions energy: -317.014 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.177 local terms energy: -132.978856 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -442.347828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.347828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.189760 (E_RNA) where: Base-Base interactions energy: -318.195 where: short stacking energy: -136.954 Base-Backbone interact. energy: 2.277 local terms energy: -132.271867 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -35.122 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: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -394.742273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.742273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.559349 (E_RNA) where: Base-Base interactions energy: -278.868 where: short stacking energy: -108.904 Base-Backbone interact. energy: -0.054 local terms energy: -118.637179 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -392.884577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.884577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.524410 (E_RNA) where: Base-Base interactions energy: -272.313 where: short stacking energy: -128.121 Base-Backbone interact. energy: -0.466 local terms energy: -123.745992 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -543.434105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.111629 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.492 local terms energy: -162.608209 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -49.918 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -524.293718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.293718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.793159 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.979 local terms energy: -160.539820 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -45.391 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: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -517.485433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.583842 (E_RNA) where: Base-Base interactions energy: -366.345 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.748 local terms energy: -154.490026 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -43.947 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -469.954407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.954407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.573870 (E_RNA) where: Base-Base interactions energy: -322.228 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.030 local terms energy: -150.315842 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -476.760949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.760949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.954773 (E_RNA) where: Base-Base interactions energy: -331.840 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.214 local terms energy: -148.901081 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -459.616251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.616251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.349720 (E_RNA) where: Base-Base interactions energy: -322.024 where: short stacking energy: -122.189 Base-Backbone interact. energy: -0.578 local terms energy: -138.748415 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. 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: -443.357530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.357530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.255247 (E_RNA) where: Base-Base interactions energy: -304.496 where: short stacking energy: -131.980 Base-Backbone interact. energy: -0.258 local terms energy: -143.500855 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -33.337 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -403.756808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.756808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.263875 (E_RNA) where: Base-Base interactions energy: -283.573 where: short stacking energy: -129.047 Base-Backbone interact. energy: -0.948 local terms energy: -121.742422 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -35.380 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -422.408227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.408227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.302097 (E_RNA) where: Base-Base interactions energy: -299.248 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.113 local terms energy: -130.940960 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -372.985716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.985716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.543093 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -119.107 Base-Backbone interact. energy: -0.964 local terms energy: -108.185369 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -539.833179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.833179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608447 (E_RNA) where: Base-Base interactions energy: -383.298 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.356 local terms energy: -159.954787 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -531.791456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.791456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.944173 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.167 local terms energy: -157.267048 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -49.485 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: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -531.750576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.750576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227071 (E_RNA) where: Base-Base interactions energy: -382.634 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.810 local terms energy: -152.783311 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -482.595786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.595786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.808412 (E_RNA) where: Base-Base interactions energy: -343.336 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.056 local terms energy: -145.415753 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -453.869562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.869562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.462456 (E_RNA) where: Base-Base interactions energy: -321.430 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.497 local terms energy: -133.535810 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -459.368021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.368021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.430787 (E_RNA) where: Base-Base interactions energy: -316.836 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.158 local terms energy: -150.437459 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 8.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -453.100969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.100969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.400869 (E_RNA) where: Base-Base interactions energy: -311.218 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.742 local terms energy: -146.440477 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -38.690 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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -405.757391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.757391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.013229 (E_RNA) where: Base-Base interactions energy: -281.488 where: short stacking energy: -134.710 Base-Backbone interact. energy: -0.313 local terms energy: -126.212892 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -404.658664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.658664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.013782 (E_RNA) where: Base-Base interactions energy: -274.984 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.560 local terms energy: -131.470039 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -423.687337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.687337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.887636 (E_RNA) where: Base-Base interactions energy: -299.293 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.125 local terms energy: -127.469426 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -542.345225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.345225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.699351 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.260 local terms energy: -159.243895 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.050 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -527.582741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.582741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.374264 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.440 local terms energy: -150.311501 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 2.792 (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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -508.294524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.294524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.464931 (E_RNA) where: Base-Base interactions energy: -362.408 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.006 local terms energy: -150.050823 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -478.007985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.007985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.494680 (E_RNA) where: Base-Base interactions energy: -334.618 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.789 local terms energy: -146.087889 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -467.819429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.819429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.718735 (E_RNA) where: Base-Base interactions energy: -326.719 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.097 local terms energy: -147.902741 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -465.425314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.425314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187183 (E_RNA) where: Base-Base interactions energy: -330.833 where: short stacking energy: -141.761 Base-Backbone interact. energy: -0.213 local terms energy: -140.141657 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -470.082510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.082510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.746360 (E_RNA) where: Base-Base interactions energy: -331.616 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.510 local terms energy: -143.620008 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -393.658397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.658397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.637190 (E_RNA) where: Base-Base interactions energy: -273.304 where: short stacking energy: -106.119 Base-Backbone interact. energy: -0.548 local terms energy: -121.785306 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -24.236 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: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -430.964558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.964558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.611697 (E_RNA) where: Base-Base interactions energy: -305.135 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.459 local terms energy: -132.017348 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -379.590686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.590686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.279145 (E_RNA) where: Base-Base interactions energy: -271.228 where: short stacking energy: -114.857 Base-Backbone interact. energy: 0.098 local terms energy: -110.148759 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -26.615 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -544.503690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.503690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113222 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.620 local terms energy: -166.981442 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -45.066 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -525.699292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.699292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321102 (E_RNA) where: Base-Base interactions energy: -369.405 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.827 local terms energy: -163.088928 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -45.315 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -517.941202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.941202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.021915 (E_RNA) where: Base-Base interactions energy: -371.943 where: short stacking energy: -146.659 Base-Backbone interact. energy: 2.019 local terms energy: -154.097941 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -44.154 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: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -485.591259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.591259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.009908 (E_RNA) where: Base-Base interactions energy: -340.362 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.767 local terms energy: -148.881130 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -483.859356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.859356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.408826 (E_RNA) where: Base-Base interactions energy: -326.891 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.939 local terms energy: -162.578767 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.505 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -474.683264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.683264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.371368 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -137.806 Base-Backbone interact. energy: 1.161 local terms energy: -143.327938 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -35.895 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -456.927535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.927535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.671365 (E_RNA) where: Base-Base interactions energy: -321.587 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.316 local terms energy: -139.768264 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -37.836 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -398.315656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.315656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.618492 (E_RNA) where: Base-Base interactions energy: -277.214 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.069 local terms energy: -123.335878 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -437.393883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.393883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.782356 (E_RNA) where: Base-Base interactions energy: -300.588 where: short stacking energy: -125.496 Base-Backbone interact. energy: -0.733 local terms energy: -141.460791 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -35.896 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -375.158276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.158276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.770749 (E_RNA) where: Base-Base interactions energy: -261.547 where: short stacking energy: -99.710 Base-Backbone interact. energy: -1.764 local terms energy: -113.459978 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -539.982988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003783 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.175 local terms energy: -161.731449 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -529.261254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.132539 (E_RNA) where: Base-Base interactions energy: -371.018 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.732 local terms energy: -161.383193 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -525.571018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.147240 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -159.221 Base-Backbone interact. energy: -2.193 local terms energy: -155.691412 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -512.785020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.785020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.282323 (E_RNA) where: Base-Base interactions energy: -362.279 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.624 local terms energy: -156.379148 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -489.645844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.645844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.413515 (E_RNA) where: Base-Base interactions energy: -354.868 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.346 local terms energy: -142.198902 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -42.551 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -471.194899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.194899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.115547 (E_RNA) where: Base-Base interactions energy: -328.074 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.206 local terms energy: -147.835745 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -437.391373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.391373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.125773 (E_RNA) where: Base-Base interactions energy: -309.909 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.074 local terms energy: -129.142044 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 1.734 (S_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: 357 Temperature: 1.250000 Total energy: -422.018881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.018881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.730140 (E_RNA) where: Base-Base interactions energy: -299.650 where: short stacking energy: -122.197 Base-Backbone interact. energy: -1.404 local terms energy: -125.676396 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -409.484251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.484251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.242079 (E_RNA) where: Base-Base interactions energy: -303.042 where: short stacking energy: -123.134 Base-Backbone interact. energy: -0.893 local terms energy: -107.307252 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -29.420 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: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -387.083994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.083994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.174822 (E_RNA) where: Base-Base interactions energy: -277.950 where: short stacking energy: -120.737 Base-Backbone interact. energy: 1.989 local terms energy: -114.214331 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -538.419602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.419602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.509219 (E_RNA) where: Base-Base interactions energy: -382.331 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.046 local terms energy: -163.132118 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -47.501 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -530.775794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.775794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.998543 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.705 local terms energy: -159.448373 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.846 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: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -521.215544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.215544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.646090 (E_RNA) where: Base-Base interactions energy: -359.856 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.010 local terms energy: -165.780518 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 4.431 (S_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: 358 Temperature: 1.050000 Total energy: -497.258206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.258206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.292719 (E_RNA) where: Base-Base interactions energy: -347.791 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.128 local terms energy: -156.372953 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -466.994047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.994047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.773272 (E_RNA) where: Base-Base interactions energy: -324.586 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.606 local terms energy: -149.581459 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -41.513 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -454.472136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.472136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.423226 (E_RNA) where: Base-Base interactions energy: -312.924 where: short stacking energy: -133.475 Base-Backbone interact. energy: -0.183 local terms energy: -146.316240 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -35.508 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -423.266837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.266837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.517233 (E_RNA) where: Base-Base interactions energy: -295.319 where: short stacking energy: -118.801 Base-Backbone interact. energy: -1.211 local terms energy: -127.987583 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -435.909008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.909008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.813258 (E_RNA) where: Base-Base interactions energy: -304.701 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.016 local terms energy: -139.096379 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -395.782810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.782810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.112218 (E_RNA) where: Base-Base interactions energy: -273.165 where: short stacking energy: -114.519 Base-Backbone interact. energy: -0.602 local terms energy: -123.345580 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -24.751 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -405.379130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.379130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.361623 (E_RNA) where: Base-Base interactions energy: -290.215 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.458 local terms energy: -120.689201 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -36.171 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -531.245493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.326102 (E_RNA) where: Base-Base interactions energy: -376.985 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.615 local terms energy: -161.726168 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -541.689248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.689248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.101416 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.876 local terms energy: -165.663542 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.088 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: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -500.408247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.408247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.908267 (E_RNA) where: Base-Base interactions energy: -344.076 where: short stacking energy: -131.341 Base-Backbone interact. energy: 0.663 local terms energy: -161.494977 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -490.205001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.205001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.625487 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.422 local terms energy: -155.084407 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -41.719 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -485.569572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.569572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.442377 (E_RNA) where: Base-Base interactions energy: -343.001 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.765 local terms energy: -145.676165 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -39.820 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: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -464.902503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.902503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.530991 (E_RNA) where: Base-Base interactions energy: -333.510 where: short stacking energy: -136.954 Base-Backbone interact. energy: -0.111 local terms energy: -135.909967 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -41.842 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -446.552880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.552880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.380959 (E_RNA) where: Base-Base interactions energy: -335.569 where: short stacking energy: -124.165 Base-Backbone interact. energy: -0.224 local terms energy: -115.588180 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -30.922 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -431.206455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.206455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.805087 (E_RNA) where: Base-Base interactions energy: -306.016 where: short stacking energy: -131.477 Base-Backbone interact. energy: 2.324 local terms energy: -135.113332 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -28.117 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -418.360997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.360997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.362088 (E_RNA) where: Base-Base interactions energy: -292.195 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.388 local terms energy: -128.778753 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -34.427 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -409.559080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.559080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.237214 (E_RNA) where: Base-Base interactions energy: -288.412 where: short stacking energy: -112.527 Base-Backbone interact. energy: 5.523 local terms energy: -130.347930 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -542.717343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897052 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.255 local terms energy: -164.517388 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -46.745 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -522.222038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.222038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797453 (E_RNA) where: Base-Base interactions energy: -358.791 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.193 local terms energy: -169.813508 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.183 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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -515.173097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.173097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.694482 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.100 local terms energy: -151.394175 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -46.640 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -500.009370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.009370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.937420 (E_RNA) where: Base-Base interactions energy: -347.991 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.285 local terms energy: -156.662058 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -46.303 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: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -487.840984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.840984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.060232 (E_RNA) where: Base-Base interactions energy: -348.295 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.137 local terms energy: -145.628393 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -44.991 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: 360 Temperature: 1.150000 Total energy: -451.852165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.852165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.065196 (E_RNA) where: Base-Base interactions energy: -325.355 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.673 local terms energy: -135.036946 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -428.701751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.701751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.839386 (E_RNA) where: Base-Base interactions energy: -306.748 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.180 local terms energy: -126.911938 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -35.331 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -459.275925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.275925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.254334 (E_RNA) where: Base-Base interactions energy: -338.790 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.394 local terms energy: -126.070525 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -40.151 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: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -426.489410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.489410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.801855 (E_RNA) where: Base-Base interactions energy: -289.337 where: short stacking energy: -125.234 Base-Backbone interact. energy: 0.937 local terms energy: -144.401460 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -40.683 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: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -409.555693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.555693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.911048 (E_RNA) where: Base-Base interactions energy: -282.469 where: short stacking energy: -120.682 Base-Backbone interact. energy: -0.052 local terms energy: -135.389796 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -539.055428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.055428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.356070 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.109 local terms energy: -158.012113 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -532.601714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.601714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.004787 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.642 local terms energy: -159.445572 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -47.561 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: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -524.622446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.622446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.018705 (E_RNA) where: Base-Base interactions energy: -366.073 where: short stacking energy: -151.045 Base-Backbone interact. energy: -0.126 local terms energy: -165.819898 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 7.396 (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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -490.277227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.277227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.322890 (E_RNA) where: Base-Base interactions energy: -342.969 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.004 local terms energy: -152.350322 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -38.813 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: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -496.369988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.369988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.722435 (E_RNA) where: Base-Base interactions energy: -341.411 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.152 local terms energy: -162.159523 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -46.548 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -470.479532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.479532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.484238 (E_RNA) where: Base-Base interactions energy: -327.078 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.128 local terms energy: -151.278143 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -44.321 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: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -455.325517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.325517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.569618 (E_RNA) where: Base-Base interactions energy: -315.271 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.232 local terms energy: -146.066306 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -33.197 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: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -459.958297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.958297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.195951 (E_RNA) where: Base-Base interactions energy: -327.215 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.164 local terms energy: -138.817287 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.611 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -411.523181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.523181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.726139 (E_RNA) where: Base-Base interactions energy: -274.850 where: short stacking energy: -132.557 Base-Backbone interact. energy: -1.594 local terms energy: -138.282072 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -419.249285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.249285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.870155 (E_RNA) where: Base-Base interactions energy: -299.182 where: short stacking energy: -127.435 Base-Backbone interact. energy: -1.200 local terms energy: -124.488355 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -546.684952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.684952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.168881 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.660 local terms energy: -165.292898 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -532.584522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909263 (E_RNA) where: Base-Base interactions energy: -372.818 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.342 local terms energy: -163.749324 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.566 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -528.456092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.456092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375584 (E_RNA) where: Base-Base interactions energy: -369.425 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.085 local terms energy: -163.865828 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -46.690 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: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -497.014753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.014753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.681387 (E_RNA) where: Base-Base interactions energy: -341.342 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.003 local terms energy: -162.336726 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.972 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -469.249283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.249283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.373526 (E_RNA) where: Base-Base interactions energy: -335.538 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.285 local terms energy: -142.550122 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -43.652 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: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -500.908883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.908883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.016798 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.161 local terms energy: -147.571450 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -46.003 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: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -442.346343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.346343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.749705 (E_RNA) where: Base-Base interactions energy: -307.695 where: short stacking energy: -133.787 Base-Backbone interact. energy: -0.088 local terms energy: -140.966782 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -34.344 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -425.570557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.570557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.588240 (E_RNA) where: Base-Base interactions energy: -284.652 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.005 local terms energy: -142.931310 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -401.241459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.241459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.547001 (E_RNA) where: Base-Base interactions energy: -272.127 where: short stacking energy: -116.424 Base-Backbone interact. energy: -0.840 local terms energy: -129.579515 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -406.530605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.530605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.120455 (E_RNA) where: Base-Base interactions energy: -285.743 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.424 local terms energy: -126.953706 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -537.067888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.067888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.912436 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.219 local terms energy: -168.398222 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -536.158311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071184 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -156.474 Base-Backbone interact. energy: 0.395 local terms energy: -171.545713 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -46.549 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: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -508.968797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.968797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.959085 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.191 local terms energy: -155.248712 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -46.500 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -505.595387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.595387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.136573 (E_RNA) where: Base-Base interactions energy: -353.638 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.052 local terms energy: -158.445929 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.809 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: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -479.292870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.292870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242634 (E_RNA) where: Base-Base interactions energy: -334.549 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.426 local terms energy: -150.267615 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -47.432 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: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -484.853598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.853598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.782134 (E_RNA) where: Base-Base interactions energy: -351.348 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.161 local terms energy: -141.272941 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -443.525571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.525571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.025320 (E_RNA) where: Base-Base interactions energy: -313.086 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.344 local terms energy: -134.595559 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -426.670423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.670423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.799863 (E_RNA) where: Base-Base interactions energy: -294.155 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.054 local terms energy: -134.590885 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -406.986795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.986795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.272349 (E_RNA) where: Base-Base interactions energy: -285.772 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.099 local terms energy: -124.401730 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -386.257541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.257541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.014348 (E_RNA) where: Base-Base interactions energy: -261.282 where: short stacking energy: -104.429 Base-Backbone interact. energy: -0.305 local terms energy: -128.427592 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -545.596325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.596325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.284081 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.162 local terms energy: -165.801238 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.355 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -509.961788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.961788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.734678 (E_RNA) where: Base-Base interactions energy: -355.102 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.943 local terms energy: -160.690053 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -47.763 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -522.821590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.821590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.560495 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.014 local terms energy: -152.614822 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -512.359484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.359484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.713619 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.166 local terms energy: -146.017863 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -469.735718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.735718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.902138 (E_RNA) where: Base-Base interactions energy: -343.827 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.097 local terms energy: -132.977907 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -40.202 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -466.161467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.161467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.053819 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -134.761 Base-Backbone interact. energy: 0.593 local terms energy: -154.537920 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.311 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -430.603355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.603355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.635905 (E_RNA) where: Base-Base interactions energy: -298.623 where: short stacking energy: -133.783 Base-Backbone interact. energy: -0.787 local terms energy: -133.226110 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -430.020023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.020023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.172133 (E_RNA) where: Base-Base interactions energy: -294.710 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.012 local terms energy: -139.450348 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -377.218221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.218221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.327435 (E_RNA) where: Base-Base interactions energy: -274.235 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.068 local terms energy: -105.024441 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -358.097351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.097351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.668444 (E_RNA) where: Base-Base interactions energy: -255.016 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.907 local terms energy: -103.744972 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -542.488239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.488239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820164 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.334 local terms energy: -168.531145 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -536.485299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.485299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.369501 (E_RNA) where: Base-Base interactions energy: -387.512 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.099 local terms energy: -155.758540 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -49.024 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -503.412306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.412306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.311903 (E_RNA) where: Base-Base interactions energy: -358.312 where: short stacking energy: -144.559 Base-Backbone interact. energy: -1.463 local terms energy: -146.536832 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -483.382221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.904951 (E_RNA) where: Base-Base interactions energy: -341.802 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.214 local terms energy: -147.888862 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -43.099 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -465.283250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.283250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.332526 (E_RNA) where: Base-Base interactions energy: -332.213 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.120 local terms energy: -140.999485 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -417.430675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.430675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.735475 (E_RNA) where: Base-Base interactions energy: -286.206 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.343 local terms energy: -133.186550 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -432.797262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.797262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.165995 (E_RNA) where: Base-Base interactions energy: -298.396 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.365 local terms energy: -139.404280 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -397.761844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.761844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.916817 (E_RNA) where: Base-Base interactions energy: -277.023 where: short stacking energy: -111.251 Base-Backbone interact. energy: -0.840 local terms energy: -121.054251 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -382.803605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.803605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.908067 (E_RNA) where: Base-Base interactions energy: -266.660 where: short stacking energy: -96.119 Base-Backbone interact. energy: -1.398 local terms energy: -115.850374 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 1.104 (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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -359.491915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.491915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.308148 (E_RNA) where: Base-Base interactions energy: -234.041 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.103 local terms energy: -129.164384 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 3.816 (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: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -550.712166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674976 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.147 local terms energy: -168.775637 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -45.447 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -533.088128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.088128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.263943 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.390 local terms energy: -154.132771 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -43.791 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: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -500.180836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.180836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.375102 (E_RNA) where: Base-Base interactions energy: -359.248 where: short stacking energy: -138.356 Base-Backbone interact. energy: -1.048 local terms energy: -145.078858 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -41.635 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -494.282320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.282320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.488105 (E_RNA) where: Base-Base interactions energy: -343.896 where: short stacking energy: -146.372 Base-Backbone interact. energy: -1.148 local terms energy: -154.443422 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -482.775852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.775852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.732098 (E_RNA) where: Base-Base interactions energy: -359.282 where: short stacking energy: -154.070 Base-Backbone interact. energy: -1.030 local terms energy: -129.420336 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -432.624599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.624599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.295227 (E_RNA) where: Base-Base interactions energy: -296.208 where: short stacking energy: -127.678 Base-Backbone interact. energy: -0.421 local terms energy: -137.666434 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -33.164 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -446.542723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.542723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.947037 (E_RNA) where: Base-Base interactions energy: -314.886 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.095 local terms energy: -137.966014 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -436.343369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.343369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.096385 (E_RNA) where: Base-Base interactions energy: -305.961 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.261 local terms energy: -134.874537 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -394.982597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189278 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -122.016 Base-Backbone interact. energy: -1.842 local terms energy: -121.729366 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 3.207 (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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -383.155030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.155030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.414965 (E_RNA) where: Base-Base interactions energy: -262.615 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.404 local terms energy: -121.396621 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -541.681378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.681378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.440696 (E_RNA) where: Base-Base interactions energy: -378.934 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.193 local terms energy: -167.313430 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 4.759 (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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -532.294241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.695425 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.205 local terms energy: -168.792263 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 7.401 (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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -490.966650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.966650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.086107 (E_RNA) where: Base-Base interactions energy: -355.466 where: short stacking energy: -135.008 Base-Backbone interact. energy: -0.428 local terms energy: -143.192393 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -36.335 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -502.991256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.991256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457537 (E_RNA) where: Base-Base interactions energy: -351.705 where: short stacking energy: -144.548 Base-Backbone interact. energy: -0.150 local terms energy: -156.602691 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -43.412 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: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -477.506615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.899257 (E_RNA) where: Base-Base interactions energy: -325.260 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.125 local terms energy: -159.514318 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -44.241 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -472.987084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.987084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.714884 (E_RNA) where: Base-Base interactions energy: -327.317 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.290 local terms energy: -153.108069 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -436.433202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.433202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.639410 (E_RNA) where: Base-Base interactions energy: -297.282 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.081 local terms energy: -147.276299 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 8.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -433.909710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.909710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.226138 (E_RNA) where: Base-Base interactions energy: -309.652 where: short stacking energy: -131.422 Base-Backbone interact. energy: -0.717 local terms energy: -130.857317 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -400.450842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.450842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.047157 (E_RNA) where: Base-Base interactions energy: -273.961 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.670 local terms energy: -130.416059 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -359.390535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.052221 (E_RNA) where: Base-Base interactions energy: -252.541 where: short stacking energy: -102.127 Base-Backbone interact. energy: -0.662 local terms energy: -110.849424 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -532.534914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.534914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.924008 (E_RNA) where: Base-Base interactions energy: -366.568 where: short stacking energy: -141.992 Base-Backbone interact. energy: -1.118 local terms energy: -168.237283 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -531.824773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.824773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.002234 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.198 local terms energy: -168.647879 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -506.131143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.169923 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.034 local terms energy: -159.518174 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -493.307313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.307313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.954496 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.012 local terms energy: -148.960546 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 3.647 (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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -497.196331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.196331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.415695 (E_RNA) where: Base-Base interactions energy: -347.391 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.087 local terms energy: -154.938057 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -46.325 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: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -449.188965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.188965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.098679 (E_RNA) where: Base-Base interactions energy: -318.164 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.107 local terms energy: -137.827547 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -38.574 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -424.219646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.219646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.885516 (E_RNA) where: Base-Base interactions energy: -288.512 where: short stacking energy: -120.798 Base-Backbone interact. energy: 0.020 local terms energy: -137.393505 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -30.361 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: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -409.474851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.474851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.452525 (E_RNA) where: Base-Base interactions energy: -291.997 where: short stacking energy: -122.111 Base-Backbone interact. energy: -1.041 local terms energy: -124.415053 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 7.978 (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: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -391.456536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.456536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.021022 (E_RNA) where: Base-Base interactions energy: -278.891 where: short stacking energy: -117.982 Base-Backbone interact. energy: -0.016 local terms energy: -114.114063 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 1.564 (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: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -362.214570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.214570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.354575 (E_RNA) where: Base-Base interactions energy: -250.380 where: short stacking energy: -106.819 Base-Backbone interact. energy: -0.483 local terms energy: -112.491696 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -535.254835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.254835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808304 (E_RNA) where: Base-Base interactions energy: -376.817 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.656 local terms energy: -164.335239 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -528.346510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.346510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.921763 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.226 local terms energy: -163.230537 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -42.790 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: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -505.123118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.123118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.977000 (E_RNA) where: Base-Base interactions energy: -357.605 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.022 local terms energy: -153.349647 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -500.613487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.613487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.625853 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.075 local terms energy: -150.927451 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -494.072853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.072853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.148756 (E_RNA) where: Base-Base interactions energy: -341.800 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.447 local terms energy: -158.901169 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -454.675796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.675796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.598822 (E_RNA) where: Base-Base interactions energy: -318.594 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.907 local terms energy: -144.098084 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -430.104119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.104119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.237568 (E_RNA) where: Base-Base interactions energy: -275.881 where: short stacking energy: -125.019 Base-Backbone interact. energy: -0.284 local terms energy: -157.072999 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -405.788988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.788988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.089002 (E_RNA) where: Base-Base interactions energy: -280.496 where: short stacking energy: -119.157 Base-Backbone interact. energy: 1.951 local terms energy: -129.544848 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -384.710192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.710192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.015053 (E_RNA) where: Base-Base interactions energy: -258.255 where: short stacking energy: -128.648 Base-Backbone interact. energy: -0.216 local terms energy: -129.544465 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -396.294625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.294625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.756660 (E_RNA) where: Base-Base interactions energy: -276.235 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.783 local terms energy: -120.738515 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -546.520125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829059 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.052 local terms energy: -166.074478 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -46.935 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: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -532.465914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.465914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.539716 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.128 local terms energy: -162.258893 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.684 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -519.274990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.274990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.362015 (E_RNA) where: Base-Base interactions energy: -366.012 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.244 local terms energy: -157.105504 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -44.997 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: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -485.430897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.430897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.147888 (E_RNA) where: Base-Base interactions energy: -334.825 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.845 local terms energy: -158.477605 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -45.342 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: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -490.167650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.167650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.986468 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.428 local terms energy: -134.185072 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -39.100 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -485.829021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.829021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.788713 (E_RNA) where: Base-Base interactions energy: -341.851 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.005 local terms energy: -150.932472 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -420.769158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.769158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.777341 (E_RNA) where: Base-Base interactions energy: -292.355 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.389 local terms energy: -131.033170 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -423.117833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.117833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.193500 (E_RNA) where: Base-Base interactions energy: -308.666 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.891 local terms energy: -118.636480 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -35.340 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -370.840376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.840376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.579608 (E_RNA) where: Base-Base interactions energy: -251.370 where: short stacking energy: -89.595 Base-Backbone interact. energy: -1.036 local terms energy: -124.173291 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -17.690 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -371.151420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.151420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.484518 (E_RNA) where: Base-Base interactions energy: -263.344 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.673 local terms energy: -111.467379 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -18.629 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -546.456718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.456718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.645375 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.138 local terms energy: -159.933057 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -46.937 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -534.847264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.847264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.093211 (E_RNA) where: Base-Base interactions energy: -382.411 where: short stacking energy: -162.460 Base-Backbone interact. energy: -1.378 local terms energy: -156.304579 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.126 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: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -512.600425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.600425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.689259 (E_RNA) where: Base-Base interactions energy: -354.398 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.058 local terms energy: -164.232507 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -47.874 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: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -511.143028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.392841 (E_RNA) where: Base-Base interactions energy: -362.686 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.899 local terms energy: -150.807645 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 3.250 (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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -452.202030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.202030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.445955 (E_RNA) where: Base-Base interactions energy: -316.844 where: short stacking energy: -126.306 Base-Backbone interact. energy: -1.140 local terms energy: -138.462606 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -36.103 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: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -426.640427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.640427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.892463 (E_RNA) where: Base-Base interactions energy: -284.295 where: short stacking energy: -129.143 Base-Backbone interact. energy: -0.214 local terms energy: -143.384187 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -461.491524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.491524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.248520 (E_RNA) where: Base-Base interactions energy: -322.676 where: short stacking energy: -134.986 Base-Backbone interact. energy: 0.285 local terms energy: -143.857455 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 4.757 (S_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: 371 Temperature: 1.250000 Total energy: -437.751265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.751265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.347976 (E_RNA) where: Base-Base interactions energy: -326.113 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.777 local terms energy: -119.457596 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -373.508403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.508403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.050318 (E_RNA) where: Base-Base interactions energy: -264.545 where: short stacking energy: -108.721 Base-Backbone interact. energy: 0.368 local terms energy: -116.872693 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -17.923 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: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -357.400440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.400440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.856346 (E_RNA) where: Base-Base interactions energy: -247.582 where: short stacking energy: -106.441 Base-Backbone interact. energy: -0.248 local terms energy: -114.026128 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -546.523589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.523589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827542 (E_RNA) where: Base-Base interactions energy: -382.577 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.173 local terms energy: -168.077173 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -48.663 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -539.356678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.356678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.794781 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.100 local terms energy: -159.011268 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -44.573 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: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -511.014288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.014288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.468621 (E_RNA) where: Base-Base interactions energy: -359.539 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.129 local terms energy: -155.801547 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -515.090676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.090676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.421762 (E_RNA) where: Base-Base interactions energy: -365.274 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.761 local terms energy: -153.386246 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -40.259 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -486.193147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.193147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.026889 (E_RNA) where: Base-Base interactions energy: -341.173 where: short stacking energy: -141.903 Base-Backbone interact. energy: 0.442 local terms energy: -147.295423 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.079 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -474.992233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.992233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.586556 (E_RNA) where: Base-Base interactions energy: -340.243 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.451 local terms energy: -137.892527 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -457.593143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.593143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.590813 (E_RNA) where: Base-Base interactions energy: -328.128 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.073 local terms energy: -135.390406 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -42.008 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -440.663163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.663163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.792554 (E_RNA) where: Base-Base interactions energy: -334.766 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.749 local terms energy: -115.277827 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -40.875 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -374.433823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.075786 (E_RNA) where: Base-Base interactions energy: -255.720 where: short stacking energy: -107.609 Base-Backbone interact. energy: -1.216 local terms energy: -122.139353 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -29.115 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -365.020136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.020136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.104337 (E_RNA) where: Base-Base interactions energy: -251.003 where: short stacking energy: -104.852 Base-Backbone interact. energy: -0.307 local terms energy: -115.794354 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -14.593 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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -543.681256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.681256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429547 (E_RNA) where: Base-Base interactions energy: -389.619 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.361 local terms energy: -161.449778 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -545.573298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.573298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.836532 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.457 local terms energy: -159.168911 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -499.839461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.839461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.784681 (E_RNA) where: Base-Base interactions energy: -356.131 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.236 local terms energy: -149.417504 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -44.858 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -509.181176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.181176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.636779 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -144.727 Base-Backbone interact. energy: -1.039 local terms energy: -140.321732 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -478.653866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.653866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.815925 (E_RNA) where: Base-Base interactions energy: -319.793 where: short stacking energy: -133.498 Base-Backbone interact. energy: -1.075 local terms energy: -158.948669 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 1.162 (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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -468.738459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.738459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.288013 (E_RNA) where: Base-Base interactions energy: -333.627 where: short stacking energy: -144.652 Base-Backbone interact. energy: -1.320 local terms energy: -138.340426 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -37.942 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -459.058671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.058671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.417194 (E_RNA) where: Base-Base interactions energy: -326.009 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.057 local terms energy: -137.351156 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -453.775640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.775640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.059537 (E_RNA) where: Base-Base interactions energy: -320.654 where: short stacking energy: -125.096 Base-Backbone interact. energy: 0.072 local terms energy: -138.477479 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.869 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: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -395.051572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.051572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.400578 (E_RNA) where: Base-Base interactions energy: -270.313 where: short stacking energy: -112.805 Base-Backbone interact. energy: 1.458 local terms energy: -133.545858 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -26.215 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: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -357.317771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.317771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.319779 (E_RNA) where: Base-Base interactions energy: -249.965 where: short stacking energy: -109.412 Base-Backbone interact. energy: 0.957 local terms energy: -112.311895 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -547.936712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.936712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662518 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.083 local terms energy: -168.271150 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -48.550 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -540.995333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.995333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763852 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.097 local terms energy: -167.582518 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.768 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: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -525.022839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.022839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505433 (E_RNA) where: Base-Base interactions energy: -375.174 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.120 local terms energy: -156.211373 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -45.053 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -500.108189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.108189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060021 (E_RNA) where: Base-Base interactions energy: -347.497 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.976 local terms energy: -156.586608 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.420 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: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -485.467594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.467594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.094372 (E_RNA) where: Base-Base interactions energy: -328.529 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.507 local terms energy: -162.057449 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -43.133 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: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -449.329974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.329974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.966643 (E_RNA) where: Base-Base interactions energy: -319.634 where: short stacking energy: -136.306 Base-Backbone interact. energy: -0.601 local terms energy: -130.731878 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 1.637 (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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -422.004104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.004104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.847137 (E_RNA) where: Base-Base interactions energy: -292.011 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.490 local terms energy: -132.346403 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 2.843 (S_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: 374 Temperature: 1.250000 Total energy: -439.997974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.997974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.737231 (E_RNA) where: Base-Base interactions energy: -307.186 where: short stacking energy: -133.075 Base-Backbone interact. energy: 0.335 local terms energy: -140.886692 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -38.056 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -381.105529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.105529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.430646 (E_RNA) where: Base-Base interactions energy: -271.175 where: short stacking energy: -116.688 Base-Backbone interact. energy: -0.624 local terms energy: -111.632119 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 2.325 (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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -337.928021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.928021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.159513 (E_RNA) where: Base-Base interactions energy: -237.763 where: short stacking energy: -86.298 Base-Backbone interact. energy: -1.420 local terms energy: -103.976873 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -13.564 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -540.595080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.454702 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.165 local terms energy: -158.431390 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 7.860 (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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -531.527551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.364300 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.806 local terms energy: -173.770364 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 5.837 (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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -526.463342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.463342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.967767 (E_RNA) where: Base-Base interactions energy: -367.346 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.172 local terms energy: -166.449610 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 7.504 (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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -524.209528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.209528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.723677 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.692 local terms energy: -144.914637 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -50.484 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -517.384882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.384882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.291374 (E_RNA) where: Base-Base interactions energy: -362.556 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.617 local terms energy: -158.118866 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -44.091 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: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -439.854683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.854683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.650760 (E_RNA) where: Base-Base interactions energy: -309.317 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.019 local terms energy: -133.314387 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 2.796 (S_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: 375 Temperature: 1.200000 Total energy: -434.066665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.066665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.813091 (E_RNA) where: Base-Base interactions energy: -303.856 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.193 local terms energy: -138.764796 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 8.746 (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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -425.812537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.812537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.318952 (E_RNA) where: Base-Base interactions energy: -298.885 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.440 local terms energy: -133.994243 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -398.215294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.215294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.869871 (E_RNA) where: Base-Base interactions energy: -280.216 where: short stacking energy: -106.780 Base-Backbone interact. energy: -0.208 local terms energy: -119.445414 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -318.302032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.302032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.528041 (E_RNA) where: Base-Base interactions energy: -217.116 where: short stacking energy: -96.785 Base-Backbone interact. energy: 0.754 local terms energy: -113.166430 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 11.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -540.816818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.816818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.224824 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.536 local terms energy: -165.776702 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -46.596 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -526.292989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.292989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.182938 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.403 local terms energy: -166.881490 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -508.593007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.196061 (E_RNA) where: Base-Base interactions energy: -357.179 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.324 local terms energy: -160.693182 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -500.371517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.371517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.388975 (E_RNA) where: Base-Base interactions energy: -360.522 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.338 local terms energy: -146.529437 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 7.017 (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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -490.053536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.053536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.347440 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.474 local terms energy: -143.721158 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 7.294 (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: 376 Temperature: 1.150000 Total energy: -442.384633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.384633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.008418 (E_RNA) where: Base-Base interactions energy: -309.837 where: short stacking energy: -128.461 Base-Backbone interact. energy: -1.195 local terms energy: -133.976366 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -438.804012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.804012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.185629 (E_RNA) where: Base-Base interactions energy: -306.471 where: short stacking energy: -127.166 Base-Backbone interact. energy: -1.824 local terms energy: -138.890536 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -434.591107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.591107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.614063 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.199 local terms energy: -123.016442 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -392.797626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.797626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.454537 (E_RNA) where: Base-Base interactions energy: -280.471 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.083 local terms energy: -114.899789 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -324.332625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.332625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.967563 (E_RNA) where: Base-Base interactions energy: -220.555 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.470 local terms energy: -109.943127 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -546.054157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.421683 (E_RNA) where: Base-Base interactions energy: -384.659 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.190 local terms energy: -167.572807 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -542.502482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.502482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263439 (E_RNA) where: Base-Base interactions energy: -390.652 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.730 local terms energy: -157.881642 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -42.739 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -505.928536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.928536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.568526 (E_RNA) where: Base-Base interactions energy: -354.183 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.496 local terms energy: -156.890386 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -46.218 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -489.965279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.965279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279789 (E_RNA) where: Base-Base interactions energy: -342.265 where: short stacking energy: -153.603 Base-Backbone interact. energy: 1.110 local terms energy: -155.125021 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -499.001881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.001881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657165 (E_RNA) where: Base-Base interactions energy: -354.598 where: short stacking energy: -147.533 Base-Backbone interact. energy: -0.070 local terms energy: -151.989584 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -472.780540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.780540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.612712 (E_RNA) where: Base-Base interactions energy: -332.600 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.114 local terms energy: -145.899476 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -454.393717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.393717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.241638 (E_RNA) where: Base-Base interactions energy: -329.722 where: short stacking energy: -140.571 Base-Backbone interact. energy: 0.620 local terms energy: -133.139679 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 7.848 (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: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -443.095084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.095084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.241625 (E_RNA) where: Base-Base interactions energy: -315.143 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.426 local terms energy: -132.672686 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -376.351352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.351352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.715586 (E_RNA) where: Base-Base interactions energy: -268.109 where: short stacking energy: -117.589 Base-Backbone interact. energy: 0.586 local terms energy: -110.192918 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -374.048527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.048527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.930145 (E_RNA) where: Base-Base interactions energy: -252.056 where: short stacking energy: -103.039 Base-Backbone interact. energy: -0.749 local terms energy: -122.125090 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -24.951 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -534.975949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.975949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289780 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.603 local terms energy: -163.157638 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -40.298 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -535.873580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.873580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.327572 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.228 local terms energy: -159.528311 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.969 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -501.663442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.663442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.787864 (E_RNA) where: Base-Base interactions energy: -351.816 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.593 local terms energy: -153.378567 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -502.804040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370295 (E_RNA) where: Base-Base interactions energy: -355.406 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.744 local terms energy: -152.220531 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -496.438370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.438370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.355527 (E_RNA) where: Base-Base interactions energy: -357.855 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.785 local terms energy: -142.715104 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -43.868 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -480.271409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.271409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.215550 (E_RNA) where: Base-Base interactions energy: -333.911 where: short stacking energy: -140.849 Base-Backbone interact. energy: -1.192 local terms energy: -155.112712 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -436.233330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.233330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.556955 (E_RNA) where: Base-Base interactions energy: -297.191 where: short stacking energy: -126.338 Base-Backbone interact. energy: -1.391 local terms energy: -138.974899 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -438.435307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.435307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.171490 (E_RNA) where: Base-Base interactions energy: -307.726 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.223 local terms energy: -137.222754 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -41.050 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -401.233821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.233821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.667175 (E_RNA) where: Base-Base interactions energy: -285.873 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.252 local terms energy: -121.542055 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -360.915845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.915845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.801477 (E_RNA) where: Base-Base interactions energy: -258.501 where: short stacking energy: -109.911 Base-Backbone interact. energy: 0.564 local terms energy: -106.864103 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -536.320148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.320148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.206670 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -154.147 Base-Backbone interact. energy: -1.187 local terms energy: -163.146109 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.393 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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -533.092182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.092182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.859197 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -158.203 Base-Backbone interact. energy: 0.161 local terms energy: -164.178884 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -519.362227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.362227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.272662 (E_RNA) where: Base-Base interactions energy: -362.853 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.059 local terms energy: -164.360522 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -501.938593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908431 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.290 local terms energy: -152.719034 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -489.567465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.567465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.402287 (E_RNA) where: Base-Base interactions energy: -339.542 where: short stacking energy: -155.186 Base-Backbone interact. energy: -1.500 local terms energy: -155.360193 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -47.226 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: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -456.924983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.924983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.630448 (E_RNA) where: Base-Base interactions energy: -321.429 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.605 local terms energy: -141.595808 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -38.899 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -460.717702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.717702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.185903 (E_RNA) where: Base-Base interactions energy: -336.696 where: short stacking energy: -143.252 Base-Backbone interact. energy: -1.904 local terms energy: -132.586702 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 10.468 (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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -443.242058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.242058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.563448 (E_RNA) where: Base-Base interactions energy: -332.195 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.329 local terms energy: -117.039583 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -431.277951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.277951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.773579 (E_RNA) where: Base-Base interactions energy: -309.527 where: short stacking energy: -136.904 Base-Backbone interact. energy: -1.110 local terms energy: -127.136450 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -40.382 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: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -348.578702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.578702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.071018 (E_RNA) where: Base-Base interactions energy: -240.830 where: short stacking energy: -111.006 Base-Backbone interact. energy: 0.171 local terms energy: -110.412296 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -547.715883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.715883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.825456 (E_RNA) where: Base-Base interactions energy: -388.265 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.035 local terms energy: -162.525696 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -525.947640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.947640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946708 (E_RNA) where: Base-Base interactions energy: -376.820 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.097 local terms energy: -156.030034 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -501.709910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.709910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714128 (E_RNA) where: Base-Base interactions energy: -358.583 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.668 local terms energy: -150.463089 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -44.842 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -519.375547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.375547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857868 (E_RNA) where: Base-Base interactions energy: -371.602 where: short stacking energy: -141.991 Base-Backbone interact. energy: -0.847 local terms energy: -151.409256 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -45.547 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: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -470.925325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.925325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.506695 (E_RNA) where: Base-Base interactions energy: -323.211 where: short stacking energy: -135.757 Base-Backbone interact. energy: -1.146 local terms energy: -151.150150 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -36.292 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -485.883172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.883172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.441323 (E_RNA) where: Base-Base interactions energy: -331.921 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.429 local terms energy: -161.091428 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -447.725697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.725697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.927217 (E_RNA) where: Base-Base interactions energy: -305.637 where: short stacking energy: -127.548 Base-Backbone interact. energy: -0.208 local terms energy: -149.081350 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -39.275 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -419.947772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.947772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.813373 (E_RNA) where: Base-Base interactions energy: -308.121 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.213 local terms energy: -119.479964 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -427.942967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.942967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.144263 (E_RNA) where: Base-Base interactions energy: -295.327 where: short stacking energy: -123.060 Base-Backbone interact. energy: 0.095 local terms energy: -138.911405 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 6.201 (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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -366.362354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.250511 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -109.228 Base-Backbone interact. energy: -0.746 local terms energy: -114.505250 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -25.758 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -541.476703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.476703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634249 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.828 local terms energy: -163.237514 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -44.136 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -495.633448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.633448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.506110 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.693 local terms energy: -147.123825 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -41.121 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -516.785164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.785164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.636457 (E_RNA) where: Base-Base interactions energy: -369.771 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.097 local terms energy: -153.769404 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -45.472 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -522.848182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.848182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.267834 (E_RNA) where: Base-Base interactions energy: -387.761 where: short stacking energy: -150.546 Base-Backbone interact. energy: -1.028 local terms energy: -138.479465 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -471.960925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.960925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.371859 (E_RNA) where: Base-Base interactions energy: -319.770 where: short stacking energy: -127.885 Base-Backbone interact. energy: 0.074 local terms energy: -155.676211 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -36.661 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -483.195187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.195187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.700679 (E_RNA) where: Base-Base interactions energy: -350.871 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.390 local terms energy: -136.439914 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -453.494374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.494374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.818202 (E_RNA) where: Base-Base interactions energy: -321.163 where: short stacking energy: -131.363 Base-Backbone interact. energy: -0.192 local terms energy: -137.463697 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -35.707 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -440.528117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.528117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.094876 (E_RNA) where: Base-Base interactions energy: -308.794 where: short stacking energy: -122.071 Base-Backbone interact. energy: 1.681 local terms energy: -138.981759 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -31.820 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -404.315607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.315607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.861792 (E_RNA) where: Base-Base interactions energy: -286.900 where: short stacking energy: -122.235 Base-Backbone interact. energy: -0.029 local terms energy: -121.932925 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -27.947 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -406.227008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.227008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.738088 (E_RNA) where: Base-Base interactions energy: -288.235 where: short stacking energy: -112.307 Base-Backbone interact. energy: -0.237 local terms energy: -126.265906 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -535.980000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.980000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.225952 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.141 local terms energy: -165.158589 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -48.800 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: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -525.542385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.542385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.053396 (E_RNA) where: Base-Base interactions energy: -376.376 where: short stacking energy: -153.522 Base-Backbone interact. energy: -1.410 local terms energy: -154.267463 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -42.575 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -522.820390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.820390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.376537 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.143 local terms energy: -158.529365 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -42.346 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: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -507.259325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980079 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.975 local terms energy: -147.197050 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -479.816775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.816775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.471575 (E_RNA) where: Base-Base interactions energy: -335.590 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.360 local terms energy: -150.521445 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -43.872 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: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -475.713640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.713640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.337383 (E_RNA) where: Base-Base interactions energy: -353.668 where: short stacking energy: -147.918 Base-Backbone interact. energy: -0.137 local terms energy: -127.532420 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -41.300 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -436.756814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.756814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.179178 (E_RNA) where: Base-Base interactions energy: -317.451 where: short stacking energy: -126.821 Base-Backbone interact. energy: -0.594 local terms energy: -124.133657 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -434.865494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.865494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.523849 (E_RNA) where: Base-Base interactions energy: -308.112 where: short stacking energy: -128.098 Base-Backbone interact. energy: -1.078 local terms energy: -130.333440 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -439.800859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.800859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.435714 (E_RNA) where: Base-Base interactions energy: -311.851 where: short stacking energy: -137.058 Base-Backbone interact. energy: -1.037 local terms energy: -130.547408 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -425.320189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.320189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.400026 (E_RNA) where: Base-Base interactions energy: -293.304 where: short stacking energy: -127.360 Base-Backbone interact. energy: -0.495 local terms energy: -138.601295 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -543.299870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.299870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.806597 (E_RNA) where: Base-Base interactions energy: -378.571 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.483 local terms energy: -171.753247 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -47.725 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -533.063559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.063559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.223796 (E_RNA) where: Base-Base interactions energy: -368.163 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.959 local terms energy: -170.101762 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -48.347 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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -530.240839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.240839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.724480 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.132 local terms energy: -159.343771 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -42.402 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -506.231493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.231493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.671180 (E_RNA) where: Base-Base interactions energy: -358.434 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.047 local terms energy: -153.190154 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -48.797 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: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -492.218373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.218373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.476646 (E_RNA) where: Base-Base interactions energy: -339.796 where: short stacking energy: -149.693 Base-Backbone interact. energy: 0.459 local terms energy: -159.139616 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -468.638205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.582537 (E_RNA) where: Base-Base interactions energy: -320.622 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.373 local terms energy: -153.588143 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -46.279 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -430.226357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.226357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.108656 (E_RNA) where: Base-Base interactions energy: -303.865 where: short stacking energy: -125.820 Base-Backbone interact. energy: -0.088 local terms energy: -130.155816 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -35.826 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: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -438.443255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.443255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.332584 (E_RNA) where: Base-Base interactions energy: -308.352 where: short stacking energy: -123.710 Base-Backbone interact. energy: -0.431 local terms energy: -137.550020 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -39.395 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -433.743704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.743704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.365718 (E_RNA) where: Base-Base interactions energy: -307.643 where: short stacking energy: -127.128 Base-Backbone interact. energy: -0.409 local terms energy: -133.313312 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -35.197 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: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -383.210404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.210404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.542690 (E_RNA) where: Base-Base interactions energy: -279.446 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.200 local terms energy: -105.896990 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -542.326140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.326140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527401 (E_RNA) where: Base-Base interactions energy: -383.123 where: short stacking energy: -156.770 Base-Backbone interact. energy: 1.113 local terms energy: -165.517150 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -46.693 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -531.913140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.913140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.474769 (E_RNA) where: Base-Base interactions energy: -381.367 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.766 local terms energy: -157.341698 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -45.905 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -528.761780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.761780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.598040 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.368 local terms energy: -154.321096 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.977 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: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -486.363254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.363254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.501127 (E_RNA) where: Base-Base interactions energy: -342.269 where: short stacking energy: -148.380 Base-Backbone interact. energy: 0.064 local terms energy: -149.295951 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -41.763 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -493.048249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.512343 (E_RNA) where: Base-Base interactions energy: -345.706 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.072 local terms energy: -152.734421 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -43.673 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: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -465.756355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.756355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.942745 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -132.961 Base-Backbone interact. energy: -0.136 local terms energy: -132.251010 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 7.186 (S_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: 384 Temperature: 1.200000 Total energy: -457.589817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.589817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.996150 (E_RNA) where: Base-Base interactions energy: -318.197 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.823 local terms energy: -146.975406 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -414.718271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.718271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.959442 (E_RNA) where: Base-Base interactions energy: -304.776 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.088 local terms energy: -116.095345 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -414.627449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.627449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.853267 (E_RNA) where: Base-Base interactions energy: -297.839 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.211 local terms energy: -124.802831 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -32.156 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -385.186806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.186806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.501563 (E_RNA) where: Base-Base interactions energy: -283.362 where: short stacking energy: -125.639 Base-Backbone interact. energy: 0.738 local terms energy: -104.877448 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -533.395044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.289271 (E_RNA) where: Base-Base interactions energy: -375.884 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.161 local terms energy: -161.244690 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -45.102 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -536.847391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.847391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.562922 (E_RNA) where: Base-Base interactions energy: -376.650 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.085 local terms energy: -164.828500 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -505.858372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.858372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.134021 (E_RNA) where: Base-Base interactions energy: -363.780 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.052 local terms energy: -148.301717 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -42.184 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: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -475.641517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.641517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.481804 (E_RNA) where: Base-Base interactions energy: -333.950 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.086 local terms energy: -149.445311 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -43.574 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: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -479.257244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.257244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.903385 (E_RNA) where: Base-Base interactions energy: -344.829 where: short stacking energy: -140.278 Base-Backbone interact. energy: -2.538 local terms energy: -136.536972 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -37.452 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: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -455.259211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.259211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.528890 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -131.068 Base-Backbone interact. energy: 0.953 local terms energy: -143.468316 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -449.264823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.264823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.797068 (E_RNA) where: Base-Base interactions energy: -327.910 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.106 local terms energy: -128.780410 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -428.392303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.392303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.561475 (E_RNA) where: Base-Base interactions energy: -313.752 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.569 local terms energy: -120.240163 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -32.332 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -375.132877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.132877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.151174 (E_RNA) where: Base-Base interactions energy: -257.049 where: short stacking energy: -99.693 Base-Backbone interact. energy: -1.453 local terms energy: -118.649443 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -347.128417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.128417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617268 (E_RNA) where: Base-Base interactions energy: -242.850 where: short stacking energy: -102.647 Base-Backbone interact. energy: -0.507 local terms energy: -106.260202 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -539.629489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.629489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885630 (E_RNA) where: Base-Base interactions energy: -373.142 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.151 local terms energy: -170.592465 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 4.256 (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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -527.939749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.939749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531975 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.757 local terms energy: -163.162678 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -48.348 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: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -497.411873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.411873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.948034 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -154.196 Base-Backbone interact. energy: -0.004 local terms energy: -140.177990 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -493.425774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.425774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.405908 (E_RNA) where: Base-Base interactions energy: -352.174 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.670 local terms energy: -146.562480 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -40.107 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: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -489.095053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.095053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.536557 (E_RNA) where: Base-Base interactions energy: -352.254 where: short stacking energy: -155.929 Base-Backbone interact. energy: -1.253 local terms energy: -142.029766 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -49.510 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -488.296335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.296335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660347 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.027 local terms energy: -143.214393 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -430.302327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.302327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.810299 (E_RNA) where: Base-Base interactions energy: -303.779 where: short stacking energy: -132.942 Base-Backbone interact. energy: -0.135 local terms energy: -133.896234 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.831 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -406.195521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.195521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.823114 (E_RNA) where: Base-Base interactions energy: -277.055 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.024 local terms energy: -136.744603 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -38.283 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -355.982436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.982436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.406260 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -91.538 Base-Backbone interact. energy: -1.024 local terms energy: -111.040960 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -22.212 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -360.289704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.289704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.516619 (E_RNA) where: Base-Base interactions energy: -239.276 where: short stacking energy: -106.215 Base-Backbone interact. energy: -0.332 local terms energy: -124.908506 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -545.222046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.222046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003090 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -167.216 Base-Backbone interact. energy: -1.263 local terms energy: -156.958353 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.446 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -542.050524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.298481 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.393 local terms energy: -161.577545 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -503.547974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.547974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640476 (E_RNA) where: Base-Base interactions energy: -359.158 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.547 local terms energy: -150.935408 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -490.826509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.826509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.925251 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -140.610 Base-Backbone interact. energy: -0.043 local terms energy: -139.693244 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -499.755697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.755697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.954077 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.365 local terms energy: -148.084142 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -453.853567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.853567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.061395 (E_RNA) where: Base-Base interactions energy: -319.349 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.321 local terms energy: -136.390969 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 2.208 (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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -442.696939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.696939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.675622 (E_RNA) where: Base-Base interactions energy: -315.881 where: short stacking energy: -129.301 Base-Backbone interact. energy: -0.524 local terms energy: -133.270902 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -36.172 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: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -441.326916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.326916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.670717 (E_RNA) where: Base-Base interactions energy: -316.328 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.384 local terms energy: -131.959228 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -36.858 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -371.820903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.820903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.635059 (E_RNA) where: Base-Base interactions energy: -241.776 where: short stacking energy: -106.114 Base-Backbone interact. energy: 1.863 local terms energy: -132.722230 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -376.907112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.907112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.830868 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -117.558 Base-Backbone interact. energy: 1.132 local terms energy: -112.991659 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -546.990442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583608 (E_RNA) where: Base-Base interactions energy: -384.735 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.333 local terms energy: -168.516016 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.598 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -529.016424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.016424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.042682 (E_RNA) where: Base-Base interactions energy: -374.891 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.579 local terms energy: -157.572805 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -38.887 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: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -483.370909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.370909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.047375 (E_RNA) where: Base-Base interactions energy: -334.300 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.088 local terms energy: -155.659021 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 6.676 (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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -506.820885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.820885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.503048 (E_RNA) where: Base-Base interactions energy: -359.928 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.616 local terms energy: -151.958966 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -47.299 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -461.718350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.718350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.773039 (E_RNA) where: Base-Base interactions energy: -310.828 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.068 local terms energy: -152.876374 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -476.596035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.596035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.305685 (E_RNA) where: Base-Base interactions energy: -315.181 where: short stacking energy: -136.119 Base-Backbone interact. energy: -1.383 local terms energy: -164.741709 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -467.677439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.677439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.586821 (E_RNA) where: Base-Base interactions energy: -331.030 where: short stacking energy: -142.389 Base-Backbone interact. energy: -0.340 local terms energy: -141.217605 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -43.266 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -430.239843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.239843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.317024 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -124.918 Base-Backbone interact. energy: -0.447 local terms energy: -140.523619 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -38.761 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -399.289045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.289045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.642597 (E_RNA) where: Base-Base interactions energy: -270.525 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.342 local terms energy: -133.775807 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -35.112 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -366.511326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.511326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.247990 (E_RNA) where: Base-Base interactions energy: -255.846 where: short stacking energy: -117.050 Base-Backbone interact. energy: -0.792 local terms energy: -111.610129 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -24.623 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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -542.279727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.279727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000401 (E_RNA) where: Base-Base interactions energy: -381.036 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.165 local terms energy: -168.798977 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -47.265 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -528.425518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.425518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312886 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.529 local terms energy: -161.523513 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -504.190481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.190481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.609692 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -147.355 Base-Backbone interact. energy: 0.836 local terms energy: -143.987549 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -473.924858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.924858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.188717 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.140 local terms energy: -158.386267 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -44.530 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: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -480.048379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.048379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770917 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -140.046 Base-Backbone interact. energy: -0.917 local terms energy: -148.275297 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -41.631 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: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -486.468616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.468616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.768582 (E_RNA) where: Base-Base interactions energy: -345.842 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.479 local terms energy: -146.447209 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -43.839 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: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -450.643757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.643757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.968706 (E_RNA) where: Base-Base interactions energy: -318.691 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.512 local terms energy: -138.765551 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -408.836003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.836003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.200107 (E_RNA) where: Base-Base interactions energy: -286.794 where: short stacking energy: -114.758 Base-Backbone interact. energy: -0.626 local terms energy: -122.779833 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -375.090442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.518807 (E_RNA) where: Base-Base interactions energy: -278.118 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.242 local terms energy: -99.159100 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -28.148 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -389.630514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.630514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.386224 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.323 local terms energy: -120.568064 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 1.756 (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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -542.931624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.931624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.959333 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.147 local terms energy: -156.059376 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -47.321 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: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -525.721942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.721942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.964731 (E_RNA) where: Base-Base interactions energy: -376.611 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.008 local terms energy: -156.346510 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -492.654360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.654360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.555827 (E_RNA) where: Base-Base interactions energy: -342.370 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.601 local terms energy: -155.585650 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -45.186 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -503.222227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.222227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.222829 (E_RNA) where: Base-Base interactions energy: -345.864 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.157 local terms energy: -162.201407 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -490.969227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.969227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.782141 (E_RNA) where: Base-Base interactions energy: -347.671 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.051 local terms energy: -148.059713 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 4.813 (S_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: 390 Temperature: 1.150000 Total energy: -457.055853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.055853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.789664 (E_RNA) where: Base-Base interactions energy: -320.262 where: short stacking energy: -129.960 Base-Backbone interact. energy: -0.054 local terms energy: -142.473054 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -42.712 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -447.402216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.402216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.094137 (E_RNA) where: Base-Base interactions energy: -307.879 where: short stacking energy: -134.412 Base-Backbone interact. energy: -0.517 local terms energy: -146.697770 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -33.992 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -404.912107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.912107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.639530 (E_RNA) where: Base-Base interactions energy: -274.927 where: short stacking energy: -124.957 Base-Backbone interact. energy: -1.275 local terms energy: -130.438293 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 1.727 (S_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: 390 Temperature: 1.300000 Total energy: -406.451059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.451059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.168311 (E_RNA) where: Base-Base interactions energy: -283.740 where: short stacking energy: -125.659 Base-Backbone interact. energy: -1.361 local terms energy: -124.067034 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -30.514 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -365.297447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.297447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.866782 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -113.405 Base-Backbone interact. energy: -0.226 local terms energy: -117.307253 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -539.391346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.707179 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.020 local terms energy: -166.752423 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -41.175 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -522.557016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.557016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154506 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.244 local terms energy: -148.338901 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -498.702181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.702181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.952431 (E_RNA) where: Base-Base interactions energy: -342.947 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.130 local terms energy: -160.875472 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -506.735913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.735913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.678458 (E_RNA) where: Base-Base interactions energy: -362.993 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.413 local terms energy: -151.272346 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 7.943 (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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -485.476954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.476954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.995924 (E_RNA) where: Base-Base interactions energy: -336.046 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.522 local terms energy: -157.427305 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 8.519 (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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -469.618678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.618678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.854487 (E_RNA) where: Base-Base interactions energy: -334.122 where: short stacking energy: -136.626 Base-Backbone interact. energy: -0.054 local terms energy: -141.678076 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -439.041732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.041732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.360290 (E_RNA) where: Base-Base interactions energy: -318.606 where: short stacking energy: -130.996 Base-Backbone interact. energy: 1.572 local terms energy: -130.326189 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 8.319 (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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -401.469745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.469745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.045156 (E_RNA) where: Base-Base interactions energy: -282.970 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.214 local terms energy: -119.861093 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -392.898457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.898457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.324119 (E_RNA) where: Base-Base interactions energy: -259.249 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.574 local terms energy: -135.500542 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -381.126699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.633051 (E_RNA) where: Base-Base interactions energy: -265.560 where: short stacking energy: -112.847 Base-Backbone interact. energy: 1.515 local terms energy: -118.589027 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.506 (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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -539.223562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370688 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.221 local terms energy: -160.153541 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -43.686 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -528.624115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.624115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.568193 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.947 local terms energy: -166.030364 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -510.813852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.813852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.358919 (E_RNA) where: Base-Base interactions energy: -356.904 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.858 local terms energy: -161.597355 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -502.242037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.242037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.619061 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.122 local terms energy: -142.283047 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -494.668297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.668297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479271 (E_RNA) where: Base-Base interactions energy: -359.439 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.045 local terms energy: -140.996169 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -473.248700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.248700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.893285 (E_RNA) where: Base-Base interactions energy: -330.854 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.396 local terms energy: -146.642842 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -464.275090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.275090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.195348 (E_RNA) where: Base-Base interactions energy: -333.703 where: short stacking energy: -118.346 Base-Backbone interact. energy: -0.557 local terms energy: -134.935024 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -437.094703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.094703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.643488 (E_RNA) where: Base-Base interactions energy: -317.819 where: short stacking energy: -138.610 Base-Backbone interact. energy: -1.897 local terms energy: -124.927817 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -36.101 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -385.792949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.792949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.598274 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -114.513 Base-Backbone interact. energy: 0.151 local terms energy: -131.475883 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 3.805 (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: 392 Temperature: 1.350000 Total energy: -380.661444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.661444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.985953 (E_RNA) where: Base-Base interactions energy: -268.172 where: short stacking energy: -114.214 Base-Backbone interact. energy: -1.229 local terms energy: -113.585004 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -536.986714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836235 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.014 local terms energy: -158.926329 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -45.705 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -529.556908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.556908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.998529 (E_RNA) where: Base-Base interactions energy: -371.953 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.132 local terms energy: -160.913583 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 3.442 (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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -505.330389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.330389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.467690 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.542 local terms energy: -149.641046 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -42.661 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -492.222657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.222657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.489652 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.757 local terms energy: -153.570542 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -44.862 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -474.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.286638 (E_RNA) where: Base-Base interactions energy: -343.685 where: short stacking energy: -139.864 Base-Backbone interact. energy: -0.621 local terms energy: -135.981322 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -36.896 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -473.134269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.134269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.347169 (E_RNA) where: Base-Base interactions energy: -333.796 where: short stacking energy: -149.494 Base-Backbone interact. energy: 1.241 local terms energy: -146.791484 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -46.048 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -456.474133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.474133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.666229 (E_RNA) where: Base-Base interactions energy: -319.605 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.478 local terms energy: -142.583249 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -429.584699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.584699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.020860 (E_RNA) where: Base-Base interactions energy: -312.545 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.296 local terms energy: -124.179535 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -32.935 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -403.141214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.141214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.516135 (E_RNA) where: Base-Base interactions energy: -283.274 where: short stacking energy: -114.361 Base-Backbone interact. energy: -0.182 local terms energy: -121.059930 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -352.352457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.352457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.665680 (E_RNA) where: Base-Base interactions energy: -248.625 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.468 local terms energy: -108.573012 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -18.932 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -544.344487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.344487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.131915 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.190 local terms energy: -161.675687 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -525.273263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.273263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028503 (E_RNA) where: Base-Base interactions energy: -359.718 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.384 local terms energy: -170.926133 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.311 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -501.451892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.451892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.215163 (E_RNA) where: Base-Base interactions energy: -353.390 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.312 local terms energy: -155.513793 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -472.864885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.864885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.741987 (E_RNA) where: Base-Base interactions energy: -340.610 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.143 local terms energy: -138.989137 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -481.062333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.062333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.703882 (E_RNA) where: Base-Base interactions energy: -335.313 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.338 local terms energy: -151.053216 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -40.547 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: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -441.946081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.946081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.295530 (E_RNA) where: Base-Base interactions energy: -309.827 where: short stacking energy: -113.060 Base-Backbone interact. energy: -1.394 local terms energy: -137.074886 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -31.050 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -443.419231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.419231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.507026 (E_RNA) where: Base-Base interactions energy: -308.930 where: short stacking energy: -138.494 Base-Backbone interact. energy: -0.387 local terms energy: -141.190295 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -431.927561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.927561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.693912 (E_RNA) where: Base-Base interactions energy: -318.849 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.086 local terms energy: -120.758956 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -37.619 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -384.081016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.081016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.592395 (E_RNA) where: Base-Base interactions energy: -270.359 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.081 local terms energy: -116.152167 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -393.456639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.456639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.813663 (E_RNA) where: Base-Base interactions energy: -279.108 where: short stacking energy: -108.126 Base-Backbone interact. energy: -0.119 local terms energy: -120.587140 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -22.426 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: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -531.564690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.090767 (E_RNA) where: Base-Base interactions energy: -383.162 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.543 local terms energy: -153.385554 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -519.478102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.478102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.342218 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.047 local terms energy: -162.835489 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -51.816 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: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -494.184696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.184696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.249337 (E_RNA) where: Base-Base interactions energy: -346.008 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.008 local terms energy: -157.233451 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -494.954986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.954986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.015143 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.005 local terms energy: -143.473543 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -459.330081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.330081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.650510 (E_RNA) where: Base-Base interactions energy: -320.406 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.345 local terms energy: -142.899706 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -475.012717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.012717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.734997 (E_RNA) where: Base-Base interactions energy: -334.161 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.201 local terms energy: -147.372992 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 6.722 (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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -438.215722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.215722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.529218 (E_RNA) where: Base-Base interactions energy: -303.165 where: short stacking energy: -124.233 Base-Backbone interact. energy: -2.000 local terms energy: -137.363619 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -33.529 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: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -413.623207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.623207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.441284 (E_RNA) where: Base-Base interactions energy: -278.638 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.183 local terms energy: -137.620441 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -370.096526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.096526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.205534 (E_RNA) where: Base-Base interactions energy: -265.712 where: short stacking energy: -106.659 Base-Backbone interact. energy: -0.994 local terms energy: -106.498841 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -360.621067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.621067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.178385 (E_RNA) where: Base-Base interactions energy: -255.969 where: short stacking energy: -96.393 Base-Backbone interact. energy: 0.630 local terms energy: -108.838678 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -18.430 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: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -544.398325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195977 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.677 local terms energy: -168.418757 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -532.623922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.623922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.828662 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -180.251 Base-Backbone interact. energy: -0.043 local terms energy: -163.364761 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -51.494 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: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -511.779642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.779642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.502884 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.354 local terms energy: -150.656953 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -484.688991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.688991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.581771 (E_RNA) where: Base-Base interactions energy: -346.184 where: short stacking energy: -141.744 Base-Backbone interact. energy: 0.339 local terms energy: -145.736797 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -511.292903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.292903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.949417 (E_RNA) where: Base-Base interactions energy: -375.185 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.369 local terms energy: -143.394867 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -37.261 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -463.561343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.561343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.373942 (E_RNA) where: Base-Base interactions energy: -324.889 where: short stacking energy: -134.171 Base-Backbone interact. energy: -1.272 local terms energy: -143.213867 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -32.025 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: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -432.835393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.835393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.097849 (E_RNA) where: Base-Base interactions energy: -303.981 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.117 local terms energy: -129.999905 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -445.267285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.267285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.367972 (E_RNA) where: Base-Base interactions energy: -304.291 where: short stacking energy: -124.899 Base-Backbone interact. energy: -0.359 local terms energy: -144.717404 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -41.450 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -369.130875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.130875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.755404 (E_RNA) where: Base-Base interactions energy: -273.834 where: short stacking energy: -107.059 Base-Backbone interact. energy: 0.455 local terms energy: -103.376306 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -21.534 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -363.136200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.136200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.531854 (E_RNA) where: Base-Base interactions energy: -250.142 where: short stacking energy: -101.250 Base-Backbone interact. energy: -1.042 local terms energy: -117.348282 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -18.069 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: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -535.666361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.666361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.902723 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.340 local terms energy: -168.167886 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -518.318226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.318226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.592514 (E_RNA) where: Base-Base interactions energy: -360.227 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.245 local terms energy: -164.121300 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -498.781866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.781866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490055 (E_RNA) where: Base-Base interactions energy: -356.405 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.972 local terms energy: -148.113147 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -47.147 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -515.941822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.941822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.201646 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.409 local terms energy: -153.623452 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 8.260 (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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -470.682814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.682814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.975689 (E_RNA) where: Base-Base interactions energy: -329.926 where: short stacking energy: -133.606 Base-Backbone interact. energy: -0.796 local terms energy: -148.253849 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -37.843 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: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -462.097608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.097608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.688018 (E_RNA) where: Base-Base interactions energy: -320.276 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.590 local terms energy: -146.821965 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -443.165272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.165272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.723340 (E_RNA) where: Base-Base interactions energy: -298.380 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.112 local terms energy: -146.231568 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -34.874 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -423.611459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.611459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.406303 (E_RNA) where: Base-Base interactions energy: -301.274 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.625 local terms energy: -125.506822 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.421 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: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -402.214160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.214160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.195524 (E_RNA) where: Base-Base interactions energy: -266.125 where: short stacking energy: -115.950 Base-Backbone interact. energy: 0.693 local terms energy: -138.764102 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -366.574645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.574645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.402751 (E_RNA) where: Base-Base interactions energy: -248.673 where: short stacking energy: -89.681 Base-Backbone interact. energy: -1.432 local terms energy: -118.298247 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -25.205 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -532.046243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.046243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323692 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.272 local terms energy: -164.009312 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -46.629 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -528.624421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.624421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831125 (E_RNA) where: Base-Base interactions energy: -369.242 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.268 local terms energy: -164.321136 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -518.742995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.742995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.853898 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -154.066 Base-Backbone interact. energy: 0.649 local terms energy: -145.873341 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -41.227 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -488.461127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.461127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.841598 (E_RNA) where: Base-Base interactions energy: -335.852 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.439 local terms energy: -157.550740 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -48.801 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -481.065695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.065695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.742654 (E_RNA) where: Base-Base interactions energy: -331.158 where: short stacking energy: -151.137 Base-Backbone interact. energy: 0.283 local terms energy: -157.867214 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 7.677 (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: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -462.808513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.808513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.801937 (E_RNA) where: Base-Base interactions energy: -327.945 where: short stacking energy: -137.847 Base-Backbone interact. energy: -1.765 local terms energy: -142.091722 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -462.148664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.148664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.979042 (E_RNA) where: Base-Base interactions energy: -332.187 where: short stacking energy: -125.051 Base-Backbone interact. energy: 0.255 local terms energy: -136.047228 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -36.754 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: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -420.079069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.079069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.873146 (E_RNA) where: Base-Base interactions energy: -292.383 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.361 local terms energy: -131.129271 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -395.147696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.147696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.383308 (E_RNA) where: Base-Base interactions energy: -285.522 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.122 local terms energy: -119.738855 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 10.236 (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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -374.774708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.774708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.808327 (E_RNA) where: Base-Base interactions energy: -250.633 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.795 local terms energy: -126.380306 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -28.765 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -533.669237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.234267 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.109 local terms energy: -158.551730 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.158 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -537.803634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.803634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707728 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -164.108 Base-Backbone interact. energy: 1.062 local terms energy: -165.419411 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -52.467 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -511.500842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.500842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.876996 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -154.917 Base-Backbone interact. energy: 1.453 local terms energy: -160.834698 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -494.279692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.279692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.054912 (E_RNA) where: Base-Base interactions energy: -351.726 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.146 local terms energy: -151.183144 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 8.775 (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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -471.982129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.982129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.971771 (E_RNA) where: Base-Base interactions energy: -328.991 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.191 local terms energy: -149.789784 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -40.898 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: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -454.670319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.670319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.240590 (E_RNA) where: Base-Base interactions energy: -329.716 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.728 local terms energy: -127.796912 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -32.979 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -444.342397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.342397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.892525 (E_RNA) where: Base-Base interactions energy: -308.447 where: short stacking energy: -130.662 Base-Backbone interact. energy: -0.407 local terms energy: -142.038129 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -417.784509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.784509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.595548 (E_RNA) where: Base-Base interactions energy: -292.362 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.182 local terms energy: -132.051349 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -369.029178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.029178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.001016 (E_RNA) where: Base-Base interactions energy: -252.989 where: short stacking energy: -101.900 Base-Backbone interact. energy: 0.902 local terms energy: -120.913527 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -23.817 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -372.972179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.972179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.534892 (E_RNA) where: Base-Base interactions energy: -258.983 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.434 local terms energy: -116.118224 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -22.716 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: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -537.387177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.795702 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.113 local terms energy: -159.484321 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -45.647 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: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -535.888675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.888675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041881 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.529 local terms energy: -162.212612 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.618 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: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -535.116337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.029173 (E_RNA) where: Base-Base interactions energy: -376.538 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.622 local terms energy: -163.868858 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -46.674 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -503.747028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.747028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.741536 (E_RNA) where: Base-Base interactions energy: -353.983 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.657 local terms energy: -155.100962 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -488.233829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.233829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931956 (E_RNA) where: Base-Base interactions energy: -356.550 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.137 local terms energy: -138.245257 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -38.814 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -462.141212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.931909 (E_RNA) where: Base-Base interactions energy: -320.049 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.127 local terms energy: -149.755631 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -40.991 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: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -450.530193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.530193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.669609 (E_RNA) where: Base-Base interactions energy: -310.721 where: short stacking energy: -131.432 Base-Backbone interact. energy: 1.057 local terms energy: -148.005161 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -37.101 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -451.196482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.196482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.348771 (E_RNA) where: Base-Base interactions energy: -326.311 where: short stacking energy: -131.734 Base-Backbone interact. energy: -0.085 local terms energy: -129.952831 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -36.170 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -377.350057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.350057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.323062 (E_RNA) where: Base-Base interactions energy: -265.335 where: short stacking energy: -109.220 Base-Backbone interact. energy: 0.176 local terms energy: -116.164358 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -18.517 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -347.415583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.415583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.335051 (E_RNA) where: Base-Base interactions energy: -234.437 where: short stacking energy: -88.283 Base-Backbone interact. energy: 0.054 local terms energy: -115.951365 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -19.835 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: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -545.115596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.115596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233326 (E_RNA) where: Base-Base interactions energy: -376.350 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.572 local terms energy: -173.311277 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -48.465 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -535.266923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.266923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.031589 (E_RNA) where: Base-Base interactions energy: -377.498 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.057 local terms energy: -162.477170 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 4.765 (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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -519.485958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.485958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.266925 (E_RNA) where: Base-Base interactions energy: -370.085 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.608 local terms energy: -155.573664 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -48.595 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: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -495.790798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.790798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.020830 (E_RNA) where: Base-Base interactions energy: -346.076 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.220 local terms energy: -158.723989 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -487.231929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.231929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.690914 (E_RNA) where: Base-Base interactions energy: -340.357 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.211 local terms energy: -153.122314 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 6.459 (S_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: 401 Temperature: 1.150000 Total energy: -489.553052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.553052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.429980 (E_RNA) where: Base-Base interactions energy: -340.146 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.015 local terms energy: -153.268587 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -45.918 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -452.496727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.496727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.738458 (E_RNA) where: Base-Base interactions energy: -315.332 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.322 local terms energy: -144.084838 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -36.989 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: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -440.757185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.757185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.010944 (E_RNA) where: Base-Base interactions energy: -301.806 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.298 local terms energy: -142.906911 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -37.175 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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -371.519867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.519867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.782953 (E_RNA) where: Base-Base interactions energy: -269.828 where: short stacking energy: -99.510 Base-Backbone interact. energy: 1.499 local terms energy: -108.454469 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -18.435 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: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -375.263315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.263315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.422898 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -106.762 Base-Backbone interact. energy: -1.258 local terms energy: -115.957100 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -22.767 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -535.426511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.426511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708644 (E_RNA) where: Base-Base interactions energy: -382.631 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.968 local terms energy: -159.110139 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. 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: -540.790402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.790402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647797 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.802 local terms energy: -169.173845 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -514.302428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.302428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651198 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -167.114 Base-Backbone interact. energy: -1.240 local terms energy: -143.571659 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -48.062 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: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -488.969290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.969290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.676580 (E_RNA) where: Base-Base interactions energy: -339.109 where: short stacking energy: -128.882 Base-Backbone interact. energy: -0.315 local terms energy: -153.252294 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -39.644 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: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -507.591947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.591947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.934188 (E_RNA) where: Base-Base interactions energy: -362.142 where: short stacking energy: -150.261 Base-Backbone interact. energy: 1.104 local terms energy: -150.896513 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -491.452447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.452447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.974325 (E_RNA) where: Base-Base interactions energy: -345.494 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.669 local terms energy: -153.810943 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -46.321 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: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -470.564892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.564892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.430871 (E_RNA) where: Base-Base interactions energy: -328.396 where: short stacking energy: -144.705 Base-Backbone interact. energy: -1.105 local terms energy: -144.929981 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -41.528 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -432.120761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.120761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.134536 (E_RNA) where: Base-Base interactions energy: -305.237 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.259 local terms energy: -131.638053 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -34.674 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -356.905126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.905126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.957253 (E_RNA) where: Base-Base interactions energy: -255.450 where: short stacking energy: -104.857 Base-Backbone interact. energy: 3.975 local terms energy: -109.481941 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -355.699316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.699316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.864803 (E_RNA) where: Base-Base interactions energy: -242.785 where: short stacking energy: -102.382 Base-Backbone interact. energy: -0.387 local terms energy: -116.693043 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -20.838 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -540.383583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.624274 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.093 local terms energy: -156.202618 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -524.412115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.412115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359268 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.700 local terms energy: -152.769754 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -520.659274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.659274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534534 (E_RNA) where: Base-Base interactions energy: -381.577 where: short stacking energy: -159.665 Base-Backbone interact. energy: 1.533 local terms energy: -147.490065 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -49.054 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: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -512.711296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.711296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.411587 (E_RNA) where: Base-Base interactions energy: -356.797 where: short stacking energy: -155.089 Base-Backbone interact. energy: 0.078 local terms energy: -161.692687 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -47.592 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -500.579888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.579888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.804960 (E_RNA) where: Base-Base interactions energy: -360.936 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.016 local terms energy: -146.853654 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -45.544 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -465.451015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.451015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.054506 (E_RNA) where: Base-Base interactions energy: -321.246 where: short stacking energy: -134.281 Base-Backbone interact. energy: 0.931 local terms energy: -151.739591 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 6.603 (S_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: 403 Temperature: 1.200000 Total energy: -450.760321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.760321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.112674 (E_RNA) where: Base-Base interactions energy: -314.216 where: short stacking energy: -132.652 Base-Backbone interact. energy: 0.518 local terms energy: -142.413845 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -400.347448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.347448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.828182 (E_RNA) where: Base-Base interactions energy: -266.455 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.460 local terms energy: -134.912507 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -35.178 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -365.913723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.913723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.702080 (E_RNA) where: Base-Base interactions energy: -255.636 where: short stacking energy: -101.443 Base-Backbone interact. energy: -1.171 local terms energy: -114.895017 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -31.044 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: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -368.287773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.287773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.488594 (E_RNA) where: Base-Base interactions energy: -240.979 where: short stacking energy: -106.004 Base-Backbone interact. energy: 0.933 local terms energy: -132.442383 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -535.710994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.710994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.804998 (E_RNA) where: Base-Base interactions energy: -384.710 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.483 local terms energy: -157.612195 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -48.376 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -519.282048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.959520 (E_RNA) where: Base-Base interactions energy: -375.735 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.329 local terms energy: -148.895700 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -517.260788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.228985 (E_RNA) where: Base-Base interactions energy: -361.193 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.466 local terms energy: -161.570440 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.089 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -511.547274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.547274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.869423 (E_RNA) where: Base-Base interactions energy: -364.098 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.048 local terms energy: -153.723580 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -44.238 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -470.312561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.312561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412423 (E_RNA) where: Base-Base interactions energy: -326.111 where: short stacking energy: -137.523 Base-Backbone interact. energy: -0.078 local terms energy: -150.223251 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -45.270 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -473.907402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.907402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.889209 (E_RNA) where: Base-Base interactions energy: -346.051 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.118 local terms energy: -131.720371 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 3.982 (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: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -446.956302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.956302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.189690 (E_RNA) where: Base-Base interactions energy: -319.278 where: short stacking energy: -130.102 Base-Backbone interact. energy: -0.593 local terms energy: -133.318202 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.028 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -425.862699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.862699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.353647 (E_RNA) where: Base-Base interactions energy: -301.908 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.225 local terms energy: -132.220890 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -389.050399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.050399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.138588 (E_RNA) where: Base-Base interactions energy: -274.055 where: short stacking energy: -121.487 Base-Backbone interact. energy: -1.686 local terms energy: -118.396785 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -33.916 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -357.069329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.069329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.629557 (E_RNA) where: Base-Base interactions energy: -248.505 where: short stacking energy: -99.801 Base-Backbone interact. energy: 1.936 local terms energy: -113.059902 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -16.353 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: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -539.532390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.532390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.069555 (E_RNA) where: Base-Base interactions energy: -371.452 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.212 local terms energy: -173.405735 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -532.804497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.804497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908634 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.507 local terms energy: -148.996182 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -42.439 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -511.777309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.777309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.356591 (E_RNA) where: Base-Base interactions energy: -360.559 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.352 local terms energy: -155.445617 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -45.804 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -507.349585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.349585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.599243 (E_RNA) where: Base-Base interactions energy: -355.048 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.204 local terms energy: -160.346934 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -472.834547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.834547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.012206 (E_RNA) where: Base-Base interactions energy: -334.478 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.406 local terms energy: -141.127605 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -469.600272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.600272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.652947 (E_RNA) where: Base-Base interactions energy: -318.651 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.281 local terms energy: -157.721112 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -445.108964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.108964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.362326 (E_RNA) where: Base-Base interactions energy: -325.846 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.142 local terms energy: -125.374538 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -43.125 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -440.475253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.475253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.773578 (E_RNA) where: Base-Base interactions energy: -298.335 where: short stacking energy: -127.651 Base-Backbone interact. energy: -0.132 local terms energy: -149.306852 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -368.110416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.458486 (E_RNA) where: Base-Base interactions energy: -252.062 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.141 local terms energy: -117.255775 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -24.654 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: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -365.978908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.978908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.245785 (E_RNA) where: Base-Base interactions energy: -254.841 where: short stacking energy: -105.597 Base-Backbone interact. energy: -1.250 local terms energy: -113.154608 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -25.781 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -543.876766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.876766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653418 (E_RNA) where: Base-Base interactions energy: -394.132 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.315 local terms energy: -156.206501 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -530.603149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.388483 (E_RNA) where: Base-Base interactions energy: -376.763 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.190 local terms energy: -159.435596 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.923 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: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -512.984649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.984649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792988 (E_RNA) where: Base-Base interactions energy: -363.323 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.114 local terms energy: -155.356120 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -497.313059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.313059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523969 (E_RNA) where: Base-Base interactions energy: -351.935 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.166 local terms energy: -151.423101 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -490.030554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.030554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.890369 (E_RNA) where: Base-Base interactions energy: -333.776 where: short stacking energy: -144.774 Base-Backbone interact. energy: -0.258 local terms energy: -162.856868 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -41.815 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: 406 Temperature: 1.150000 Total energy: -472.449860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.449860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.335229 (E_RNA) where: Base-Base interactions energy: -331.796 where: short stacking energy: -148.839 Base-Backbone interact. energy: 0.699 local terms energy: -147.237893 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -449.645753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.645753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.345258 (E_RNA) where: Base-Base interactions energy: -314.655 where: short stacking energy: -129.489 Base-Backbone interact. energy: 0.033 local terms energy: -140.723785 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -36.414 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: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -446.635846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.635846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.449737 (E_RNA) where: Base-Base interactions energy: -317.889 where: short stacking energy: -135.747 Base-Backbone interact. energy: -0.265 local terms energy: -132.296266 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -39.619 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -360.713274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.713274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.359872 (E_RNA) where: Base-Base interactions energy: -252.178 where: short stacking energy: -106.360 Base-Backbone interact. energy: 2.546 local terms energy: -112.727843 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -386.895514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.895514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.229238 (E_RNA) where: Base-Base interactions energy: -272.352 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.073 local terms energy: -125.804741 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 11.334 (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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -530.220463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.220463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.941904 (E_RNA) where: Base-Base interactions energy: -372.712 where: short stacking energy: -148.941 Base-Backbone interact. energy: 0.641 local terms energy: -162.870746 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -536.563782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.563782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.823414 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.216 local terms energy: -163.733471 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.545 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: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -516.026488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.026488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.924423 (E_RNA) where: Base-Base interactions energy: -361.989 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.356 local terms energy: -160.579573 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -45.046 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: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -491.658474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.658474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.230558 (E_RNA) where: Base-Base interactions energy: -349.310 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.030 local terms energy: -147.890672 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -41.055 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -487.753580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.753580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.803900 (E_RNA) where: Base-Base interactions energy: -341.365 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.871 local terms energy: -154.567887 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 9.050 (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: 407 Temperature: 1.150000 Total energy: -468.046458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.046458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.119655 (E_RNA) where: Base-Base interactions energy: -338.826 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.331 local terms energy: -134.962057 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -38.131 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -443.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.353000 (E_RNA) where: Base-Base interactions energy: -314.443 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.267 local terms energy: -134.642300 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -36.053 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: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -424.542913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.542913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.593792 (E_RNA) where: Base-Base interactions energy: -307.162 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.066 local terms energy: -125.366091 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -38.314 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -351.819342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.819342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.737513 (E_RNA) where: Base-Base interactions energy: -239.619 where: short stacking energy: -96.036 Base-Backbone interact. energy: 1.204 local terms energy: -119.322689 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -17.714 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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -379.139999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.139999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205123 (E_RNA) where: Base-Base interactions energy: -254.602 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.815 local terms energy: -125.788289 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -535.974144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617061 (E_RNA) where: Base-Base interactions energy: -373.391 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.342 local terms energy: -167.884729 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -537.879219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.879219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.641437 (E_RNA) where: Base-Base interactions energy: -388.393 where: short stacking energy: -156.357 Base-Backbone interact. energy: 0.024 local terms energy: -155.272621 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -504.649851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.649851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.533639 (E_RNA) where: Base-Base interactions energy: -362.989 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.067 local terms energy: -147.477782 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -45.129 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: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -488.610471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.610471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.040813 (E_RNA) where: Base-Base interactions energy: -367.187 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.184 local terms energy: -128.669823 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -36.762 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -481.094556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.094556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.680974 (E_RNA) where: Base-Base interactions energy: -342.005 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.758 local terms energy: -145.918797 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -460.781048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.781048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.230499 (E_RNA) where: Base-Base interactions energy: -331.176 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.755 local terms energy: -136.299633 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -33.949 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: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -436.017495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.017495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.521853 (E_RNA) where: Base-Base interactions energy: -310.306 where: short stacking energy: -129.630 Base-Backbone interact. energy: -0.202 local terms energy: -133.014104 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 7.504 (S_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: 408 Temperature: 1.250000 Total energy: -434.967456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.967456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.277895 (E_RNA) where: Base-Base interactions energy: -307.975 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.171 local terms energy: -134.132048 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -34.259 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -381.144687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.144687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.179131 (E_RNA) where: Base-Base interactions energy: -264.133 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.549 local terms energy: -122.497211 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -356.874146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.874146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.116666 (E_RNA) where: Base-Base interactions energy: -253.603 where: short stacking energy: -113.788 Base-Backbone interact. energy: 0.090 local terms energy: -106.603644 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -544.574907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.574907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761788 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -162.652 Base-Backbone interact. energy: 0.735 local terms energy: -164.665188 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.198 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: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -526.900044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.902731 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.484 local terms energy: -154.529611 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -516.123441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.123441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.021800 (E_RNA) where: Base-Base interactions energy: -364.801 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.108 local terms energy: -158.113614 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -49.092 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -504.690304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.690304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.984366 (E_RNA) where: Base-Base interactions energy: -368.406 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.259 local terms energy: -144.319731 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -500.535218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.535218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.699271 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -137.706 Base-Backbone interact. energy: -0.806 local terms energy: -154.370154 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -457.495091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.495091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.105709 (E_RNA) where: Base-Base interactions energy: -323.408 where: short stacking energy: -133.715 Base-Backbone interact. energy: -0.192 local terms energy: -139.506070 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -35.353 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -448.387634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.387634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.221182 (E_RNA) where: Base-Base interactions energy: -326.302 where: short stacking energy: -141.506 Base-Backbone interact. energy: -0.890 local terms energy: -126.029537 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -39.199 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -452.033843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.033843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.176973 (E_RNA) where: Base-Base interactions energy: -328.371 where: short stacking energy: -121.549 Base-Backbone interact. energy: -1.085 local terms energy: -130.721108 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -38.891 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -396.112303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.112303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.272207 (E_RNA) where: Base-Base interactions energy: -279.877 where: short stacking energy: -108.054 Base-Backbone interact. energy: -0.224 local terms energy: -118.171317 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -327.817288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.817288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.493454 (E_RNA) where: Base-Base interactions energy: -218.896 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.960 local terms energy: -110.637336 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -16.701 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: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -516.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.336861 (E_RNA) where: Base-Base interactions energy: -368.702 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.621 local terms energy: -153.014261 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -43.123 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: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -536.328163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.328163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.827969 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.040 local terms energy: -158.104870 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -41.847 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: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -517.599527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.599527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840790 (E_RNA) where: Base-Base interactions energy: -366.249 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.424 local terms energy: -157.168536 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -512.498999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.498999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.778097 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.375 local terms energy: -148.663850 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -40.242 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: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -510.995066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.995066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.439348 (E_RNA) where: Base-Base interactions energy: -360.185 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.338 local terms energy: -156.916274 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -462.571586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.571586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.052212 (E_RNA) where: Base-Base interactions energy: -317.739 where: short stacking energy: -132.268 Base-Backbone interact. energy: -0.256 local terms energy: -149.057236 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -454.191079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.191079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.945628 (E_RNA) where: Base-Base interactions energy: -312.463 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.457 local terms energy: -146.025611 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -441.875375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.875375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.364501 (E_RNA) where: Base-Base interactions energy: -315.922 where: short stacking energy: -138.784 Base-Backbone interact. energy: 0.003 local terms energy: -133.445296 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -358.437121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.437121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.649838 (E_RNA) where: Base-Base interactions energy: -252.978 where: short stacking energy: -110.104 Base-Backbone interact. energy: -1.357 local terms energy: -107.314715 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -365.383374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.383374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.966081 (E_RNA) where: Base-Base interactions energy: -258.657 where: short stacking energy: -100.737 Base-Backbone interact. energy: 1.195 local terms energy: -113.503734 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -541.582403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.313817 (E_RNA) where: Base-Base interactions energy: -381.509 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.276 local terms energy: -164.529119 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -535.440574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.440574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.903383 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.086 local terms energy: -158.289508 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -46.786 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -500.100138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.100138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535908 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -150.427 Base-Backbone interact. energy: -0.252 local terms energy: -156.217626 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -518.191662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.191662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151849 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -157.180 Base-Backbone interact. energy: 2.648 local terms energy: -147.282422 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -474.409298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.409298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890347 (E_RNA) where: Base-Base interactions energy: -346.198 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.149 local terms energy: -133.544024 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.483 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: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -449.261270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.261270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.858848 (E_RNA) where: Base-Base interactions energy: -320.978 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.400 local terms energy: -134.480851 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -41.240 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -458.013045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.013045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.211763 (E_RNA) where: Base-Base interactions energy: -321.916 where: short stacking energy: -126.130 Base-Backbone interact. energy: 0.245 local terms energy: -143.540433 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -46.059 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: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -413.243938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.243938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.137046 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -111.342 Base-Backbone interact. energy: -0.134 local terms energy: -127.204105 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.784 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: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -348.054474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.054474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.883814 (E_RNA) where: Base-Base interactions energy: -227.823 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.911 local terms energy: -130.149923 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 10.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -381.244078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.244078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.078549 (E_RNA) where: Base-Base interactions energy: -273.474 where: short stacking energy: -118.325 Base-Backbone interact. energy: -0.101 local terms energy: -110.503267 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 2.834 (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: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -545.378894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547189 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.152 local terms energy: -164.552523 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -530.221350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.221350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.342099 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.230 local terms energy: -153.123597 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -493.989558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.989558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.297592 (E_RNA) where: Base-Base interactions energy: -337.519 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.740 local terms energy: -163.038090 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -46.611 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: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -510.187413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.187413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.408341 (E_RNA) where: Base-Base interactions energy: -357.514 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.294 local terms energy: -159.600065 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -464.377357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.377357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.016816 (E_RNA) where: Base-Base interactions energy: -329.066 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.419 local terms energy: -141.532409 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -450.686177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.686177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.958145 (E_RNA) where: Base-Base interactions energy: -329.227 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.248 local terms energy: -128.483263 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -36.757 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -437.306568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.306568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.535024 (E_RNA) where: Base-Base interactions energy: -310.441 where: short stacking energy: -117.880 Base-Backbone interact. energy: -1.518 local terms energy: -129.575961 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -26.045 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: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -435.238193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.238193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.805949 (E_RNA) where: Base-Base interactions energy: -311.635 where: short stacking energy: -133.000 Base-Backbone interact. energy: 0.749 local terms energy: -128.919494 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -417.304322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.304322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.940328 (E_RNA) where: Base-Base interactions energy: -293.868 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.120 local terms energy: -124.951672 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -32.783 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -328.899036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.899036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.460683 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.931 local terms energy: -99.626807 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -542.581118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812019 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.159 local terms energy: -162.041659 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -46.395 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -521.884585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.884585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078863 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.078 local terms energy: -153.875432 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -41.783 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: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -499.664081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.664081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.719577 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.594 local terms energy: -142.073410 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -479.475247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.475247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.696928 (E_RNA) where: Base-Base interactions energy: -339.412 where: short stacking energy: -137.893 Base-Backbone interact. energy: 0.173 local terms energy: -145.457933 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.707 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -495.732285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.732285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.517588 (E_RNA) where: Base-Base interactions energy: -364.831 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.491 local terms energy: -137.195306 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -44.274 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: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -450.233950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.233950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151075 (E_RNA) where: Base-Base interactions energy: -318.703 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.735 local terms energy: -136.712892 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -37.280 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -423.859550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.859550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.953220 (E_RNA) where: Base-Base interactions energy: -300.293 where: short stacking energy: -112.018 Base-Backbone interact. energy: -1.210 local terms energy: -123.449885 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -25.421 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: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -411.234637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.234637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.870428 (E_RNA) where: Base-Base interactions energy: -280.334 where: short stacking energy: -124.926 Base-Backbone interact. energy: -0.939 local terms energy: -132.597790 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 2.636 (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: 413 Temperature: 1.300000 Total energy: -424.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.763670 (E_RNA) where: Base-Base interactions energy: -297.976 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.556 local terms energy: -131.231518 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -30.966 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -342.747694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.747694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.908571 (E_RNA) where: Base-Base interactions energy: -242.537 where: short stacking energy: -94.498 Base-Backbone interact. energy: 0.687 local terms energy: -103.058946 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -15.408 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -538.616517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.616517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.244658 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.145 local terms energy: -161.350552 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.768 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -520.801213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.801213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979403 (E_RNA) where: Base-Base interactions energy: -369.729 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.477 local terms energy: -155.773242 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -46.399 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -505.118079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.118079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.337152 (E_RNA) where: Base-Base interactions energy: -356.324 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.106 local terms energy: -154.907001 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -45.811 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -494.694405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.694405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.795915 (E_RNA) where: Base-Base interactions energy: -356.254 where: short stacking energy: -152.844 Base-Backbone interact. energy: -0.350 local terms energy: -146.191896 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -44.235 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -482.752921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.752921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792260 (E_RNA) where: Base-Base interactions energy: -331.561 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.246 local terms energy: -155.985275 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -46.739 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -457.394463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.394463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.556914 (E_RNA) where: Base-Base interactions energy: -330.244 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.342 local terms energy: -131.971141 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -33.207 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: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -433.490248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.490248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.891794 (E_RNA) where: Base-Base interactions energy: -305.231 where: short stacking energy: -122.823 Base-Backbone interact. energy: -0.128 local terms energy: -130.533490 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -398.794321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.794321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.127470 (E_RNA) where: Base-Base interactions energy: -283.840 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.872 local terms energy: -117.416328 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -370.150283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.150283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.964170 (E_RNA) where: Base-Base interactions energy: -253.024 where: short stacking energy: -103.275 Base-Backbone interact. energy: 0.394 local terms energy: -118.334233 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -339.076629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.076629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.175690 (E_RNA) where: Base-Base interactions energy: -228.078 where: short stacking energy: -87.370 Base-Backbone interact. energy: -1.370 local terms energy: -111.727729 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -18.533 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -534.982634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.906907 (E_RNA) where: Base-Base interactions energy: -375.918 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.746 local terms energy: -164.242544 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -536.206407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.206407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.166231 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.118 local terms energy: -171.392297 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 4.960 (S_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: 415 Temperature: 1.000000 Total energy: -495.617398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.617398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.677526 (E_RNA) where: Base-Base interactions energy: -349.872 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.075 local terms energy: -151.730400 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -41.637 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -465.682357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.682357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.526415 (E_RNA) where: Base-Base interactions energy: -337.826 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.213 local terms energy: -133.487366 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -496.719448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.719448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.025147 (E_RNA) where: Base-Base interactions energy: -358.323 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.017 local terms energy: -145.685785 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -449.217621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.217621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301892 (E_RNA) where: Base-Base interactions energy: -310.165 where: short stacking energy: -134.611 Base-Backbone interact. energy: 0.713 local terms energy: -142.849979 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -432.716809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.716809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.753491 (E_RNA) where: Base-Base interactions energy: -304.039 where: short stacking energy: -133.172 Base-Backbone interact. energy: -0.058 local terms energy: -130.655992 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -33.900 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -419.395201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.395201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.663229 (E_RNA) where: Base-Base interactions energy: -285.982 where: short stacking energy: -126.143 Base-Backbone interact. energy: 0.343 local terms energy: -135.024335 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -39.278 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -427.800722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.800722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.416941 (E_RNA) where: Base-Base interactions energy: -318.738 where: short stacking energy: -114.051 Base-Backbone interact. energy: -0.373 local terms energy: -116.305126 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -346.573753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.573753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.979127 (E_RNA) where: Base-Base interactions energy: -238.861 where: short stacking energy: -102.455 Base-Backbone interact. energy: -0.494 local terms energy: -109.624244 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -531.824024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.824024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.543667 (E_RNA) where: Base-Base interactions energy: -373.065 where: short stacking energy: -146.223 Base-Backbone interact. energy: -0.490 local terms energy: -163.988316 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -528.644494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.644494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.271167 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.915 local terms energy: -163.054851 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -42.511 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -505.027431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.027431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.153584 (E_RNA) where: Base-Base interactions energy: -352.976 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.366 local terms energy: -155.810788 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -42.320 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: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -522.567971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.026461 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.796 local terms energy: -151.005986 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -500.631011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.631011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.621962 (E_RNA) where: Base-Base interactions energy: -357.553 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.312 local terms energy: -147.756531 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.961 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -452.209927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.209927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.714042 (E_RNA) where: Base-Base interactions energy: -305.803 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.998 local terms energy: -148.912324 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -34.475 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: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -418.881051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.881051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.838153 (E_RNA) where: Base-Base interactions energy: -294.419 where: short stacking energy: -114.163 Base-Backbone interact. energy: -0.621 local terms energy: -124.798326 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -398.901646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.901646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.349926 (E_RNA) where: Base-Base interactions energy: -270.366 where: short stacking energy: -113.899 Base-Backbone interact. energy: -0.493 local terms energy: -129.490623 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -29.591 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: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -357.727583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.727583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.383324 (E_RNA) where: Base-Base interactions energy: -253.109 where: short stacking energy: -89.912 Base-Backbone interact. energy: 0.319 local terms energy: -108.594040 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -397.469333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.469333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.191580 (E_RNA) where: Base-Base interactions energy: -271.494 where: short stacking energy: -102.667 Base-Backbone interact. energy: -1.115 local terms energy: -131.582682 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 6.722 (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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -540.203470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348699 (E_RNA) where: Base-Base interactions energy: -381.556 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.951 local terms energy: -163.841729 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -520.258195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.258195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.680978 (E_RNA) where: Base-Base interactions energy: -366.879 where: short stacking energy: -154.313 Base-Backbone interact. energy: 0.900 local terms energy: -161.702450 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -42.579 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: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -499.009601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.009601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.134255 (E_RNA) where: Base-Base interactions energy: -346.374 where: short stacking energy: -140.520 Base-Backbone interact. energy: -0.767 local terms energy: -156.993822 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -44.232 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -521.651707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.651707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.749308 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.202 local terms energy: -162.206759 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -482.950914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.950914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.740595 (E_RNA) where: Base-Base interactions energy: -324.603 where: short stacking energy: -144.516 Base-Backbone interact. energy: 0.364 local terms energy: -163.501465 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -448.476819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.476819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.958232 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -140.570 Base-Backbone interact. energy: -1.428 local terms energy: -134.706730 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -421.421657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.421657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.897368 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -129.399 Base-Backbone interact. energy: -0.344 local terms energy: -130.897017 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -404.817293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.817293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.832042 (E_RNA) where: Base-Base interactions energy: -285.638 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.025 local terms energy: -121.169269 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -347.323627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.323627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.816848 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.951 local terms energy: -114.735865 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -14.064 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: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -344.952468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.952468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.860554 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -93.337 Base-Backbone interact. energy: -2.188 local terms energy: -102.380564 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -524.414717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.414717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.361519 (E_RNA) where: Base-Base interactions energy: -371.087 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.331 local terms energy: -158.943196 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -40.777 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: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -537.106995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.106995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993788 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.367 local terms energy: -163.431762 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -521.674686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.674686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.904829 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.466 local terms energy: -150.515567 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -39.512 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: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -472.341175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.341175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.487988 (E_RNA) where: Base-Base interactions energy: -322.916 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.523 local terms energy: -155.048874 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -39.312 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -489.332165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.332165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.538889 (E_RNA) where: Base-Base interactions energy: -332.788 where: short stacking energy: -146.536 Base-Backbone interact. energy: -1.448 local terms energy: -161.303750 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.106 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: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -464.086635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.086635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.951230 (E_RNA) where: Base-Base interactions energy: -321.391 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.648 local terms energy: -148.911407 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -468.421450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.421450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.727699 (E_RNA) where: Base-Base interactions energy: -334.111 where: short stacking energy: -150.146 Base-Backbone interact. energy: -0.001 local terms energy: -141.615665 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -399.810165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.810165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.160845 (E_RNA) where: Base-Base interactions energy: -273.806 where: short stacking energy: -99.299 Base-Backbone interact. energy: -0.633 local terms energy: -126.721689 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -360.381220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.381220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.271195 (E_RNA) where: Base-Base interactions energy: -251.088 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.874 local terms energy: -113.308632 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -16.988 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -353.913919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.913919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.443860 (E_RNA) where: Base-Base interactions energy: -245.689 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.600 local terms energy: -112.154798 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -20.164 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -531.603513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.603513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206823 (E_RNA) where: Base-Base interactions energy: -378.664 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.100 local terms energy: -158.442323 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -43.782 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: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -520.544824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.544824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.302138 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.022 local terms energy: -147.334192 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 5.757 (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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -531.745935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.745935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.912539 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -149.839 Base-Backbone interact. energy: 1.108 local terms energy: -162.170897 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -493.745106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.745106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837396 (E_RNA) where: Base-Base interactions energy: -350.284 where: short stacking energy: -139.469 Base-Backbone interact. energy: -1.223 local terms energy: -145.330591 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -488.185560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.185560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.883109 (E_RNA) where: Base-Base interactions energy: -346.654 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.010 local terms energy: -148.218784 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -44.572 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -484.218113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.218113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.481853 (E_RNA) where: Base-Base interactions energy: -337.649 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.100 local terms energy: -151.733071 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -453.786139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.786139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.358557 (E_RNA) where: Base-Base interactions energy: -306.020 where: short stacking energy: -121.690 Base-Backbone interact. energy: -0.810 local terms energy: -152.528396 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -43.008 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: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -403.069932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.069932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.661772 (E_RNA) where: Base-Base interactions energy: -276.105 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.071 local terms energy: -128.486053 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -410.692402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.692402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.229563 (E_RNA) where: Base-Base interactions energy: -294.364 where: short stacking energy: -113.296 Base-Backbone interact. energy: 0.725 local terms energy: -120.590268 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -20.554 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -346.227792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.227792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.007697 (E_RNA) where: Base-Base interactions energy: -227.347 where: short stacking energy: -100.424 Base-Backbone interact. energy: 2.217 local terms energy: -123.876777 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -23.610 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -549.961567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.961567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.297690 (E_RNA) where: Base-Base interactions energy: -391.383 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.268 local terms energy: -165.645979 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.685 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: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -525.006140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.006140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.197504 (E_RNA) where: Base-Base interactions energy: -374.156 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.200 local terms energy: -158.841663 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -523.007533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.007533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.173216 (E_RNA) where: Base-Base interactions energy: -369.457 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.086 local terms energy: -157.630254 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -504.610415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.610415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.357127 (E_RNA) where: Base-Base interactions energy: -360.565 where: short stacking energy: -152.043 Base-Backbone interact. energy: 0.219 local terms energy: -150.011429 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -467.121790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.121790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.911718 (E_RNA) where: Base-Base interactions energy: -335.658 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.871 local terms energy: -138.383198 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -474.513236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.513236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.359837 (E_RNA) where: Base-Base interactions energy: -337.178 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.748 local terms energy: -143.433788 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -476.976724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.976724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.748561 (E_RNA) where: Base-Base interactions energy: -343.596 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.124 local terms energy: -137.028031 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -384.896228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.124762 (E_RNA) where: Base-Base interactions energy: -250.315 where: short stacking energy: -98.613 Base-Backbone interact. energy: -0.224 local terms energy: -135.586039 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -359.855186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.855186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.770255 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -97.987 Base-Backbone interact. energy: -1.303 local terms energy: -113.148163 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -18.496 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -435.552695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.552695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.606837 (E_RNA) where: Base-Base interactions energy: -315.698 where: short stacking energy: -128.225 Base-Backbone interact. energy: -0.157 local terms energy: -123.751876 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -536.553022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.553022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.487965 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.485 local terms energy: -154.972256 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -43.446 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -532.051653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.051653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.156684 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.076 local terms energy: -150.746045 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -513.878232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.878232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.975651 (E_RNA) where: Base-Base interactions energy: -369.133 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.555 local terms energy: -150.288086 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -40.940 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: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -512.961886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.961886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.658480 (E_RNA) where: Base-Base interactions energy: -361.913 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.206 local terms energy: -156.539396 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -49.469 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: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -464.624238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.624238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.633056 (E_RNA) where: Base-Base interactions energy: -332.808 where: short stacking energy: -137.596 Base-Backbone interact. energy: -1.694 local terms energy: -135.131071 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -37.822 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -457.486937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.486937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.327314 (E_RNA) where: Base-Base interactions energy: -328.560 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.037 local terms energy: -135.730827 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -37.104 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: 421 Temperature: 1.200000 Total energy: -465.411800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.411800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.627802 (E_RNA) where: Base-Base interactions energy: -325.834 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.840 local terms energy: -145.953065 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -372.875878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.875878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.882889 (E_RNA) where: Base-Base interactions energy: -261.401 where: short stacking energy: -103.248 Base-Backbone interact. energy: 3.224 local terms energy: -119.706587 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -24.096 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: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -381.043591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.043591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.233159 (E_RNA) where: Base-Base interactions energy: -272.493 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.247 local terms energy: -109.493751 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -387.738922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.738922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.728998 (E_RNA) where: Base-Base interactions energy: -274.966 where: short stacking energy: -101.515 Base-Backbone interact. energy: -1.408 local terms energy: -113.355241 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -532.664709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.664709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.395202 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.576 local terms energy: -152.343730 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -42.138 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: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -540.498600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.498600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.838373 (E_RNA) where: Base-Base interactions energy: -382.226 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.460 local terms energy: -164.152315 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.709 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -533.832421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.832421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.138261 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.540 local terms energy: -159.371933 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -498.499873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.499873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.539114 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.783 local terms energy: -143.711787 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -474.942544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.942544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.820091 (E_RNA) where: Base-Base interactions energy: -328.710 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.583 local terms energy: -152.527010 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -510.846537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.846537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.364208 (E_RNA) where: Base-Base interactions energy: -365.749 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.073 local terms energy: -152.541880 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.781 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -442.511286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.511286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.255604 (E_RNA) where: Base-Base interactions energy: -307.282 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.854 local terms energy: -139.119513 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -44.748 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: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -409.824093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.824093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.161152 (E_RNA) where: Base-Base interactions energy: -282.834 where: short stacking energy: -126.770 Base-Backbone interact. energy: -0.314 local terms energy: -129.013305 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -357.985354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.985354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.088548 (E_RNA) where: Base-Base interactions energy: -238.534 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.763 local terms energy: -119.791619 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 1.103 (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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -347.542741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.542741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.377920 (E_RNA) where: Base-Base interactions energy: -242.218 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.542 local terms energy: -111.618056 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -18.041 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -544.277194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.277194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495347 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.076 local terms energy: -166.690553 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 5.218 (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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -527.911556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.861343 (E_RNA) where: Base-Base interactions energy: -366.512 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.284 local terms energy: -166.066197 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -514.409582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.786301 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -155.095 Base-Backbone interact. energy: 3.264 local terms energy: -152.356450 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -45.329 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: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -503.854961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.854961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.012460 (E_RNA) where: Base-Base interactions energy: -358.871 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.481 local terms energy: -150.659895 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -40.224 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -495.172186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.172186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.609658 (E_RNA) where: Base-Base interactions energy: -343.284 where: short stacking energy: -132.150 Base-Backbone interact. energy: -1.725 local terms energy: -154.600481 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -35.652 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: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -476.352499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.352499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.486515 (E_RNA) where: Base-Base interactions energy: -328.205 where: short stacking energy: -145.308 Base-Backbone interact. energy: -0.746 local terms energy: -152.535837 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -45.025 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -455.394607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.394607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.964192 (E_RNA) where: Base-Base interactions energy: -316.187 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.377 local terms energy: -146.399554 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -423.937537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.937537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.002388 (E_RNA) where: Base-Base interactions energy: -297.023 where: short stacking energy: -120.529 Base-Backbone interact. energy: -1.320 local terms energy: -127.659928 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -426.856320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.856320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.197638 (E_RNA) where: Base-Base interactions energy: -301.950 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.669 local terms energy: -129.578461 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.170 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: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -337.539999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.539999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.176940 (E_RNA) where: Base-Base interactions energy: -233.015 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.629 local terms energy: -109.533311 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -12.604 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: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -537.452675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.452675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.744864 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -159.589 Base-Backbone interact. energy: 0.379 local terms energy: -167.333842 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -535.489998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.489998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323449 (E_RNA) where: Base-Base interactions energy: -386.296 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.552 local terms energy: -154.475034 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -529.745056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.745056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910614 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -150.415 Base-Backbone interact. energy: 0.058 local terms energy: -150.064722 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -492.814558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.814558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.053013 (E_RNA) where: Base-Base interactions energy: -347.943 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.172 local terms energy: -151.937489 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -44.740 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -480.111214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.111214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.551637 (E_RNA) where: Base-Base interactions energy: -330.197 where: short stacking energy: -148.749 Base-Backbone interact. energy: 0.135 local terms energy: -156.489647 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -42.973 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: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -493.974511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.974511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.729383 (E_RNA) where: Base-Base interactions energy: -358.962 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.794 local terms energy: -143.973619 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 9.755 (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: 424 Temperature: 1.200000 Total energy: -439.837047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.837047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.590958 (E_RNA) where: Base-Base interactions energy: -295.271 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.320 local terms energy: -144.999388 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -415.050145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.050145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.320074 (E_RNA) where: Base-Base interactions energy: -281.922 where: short stacking energy: -114.777 Base-Backbone interact. energy: -0.241 local terms energy: -136.157366 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -389.965353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.965353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.883933 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -106.289 Base-Backbone interact. energy: -0.106 local terms energy: -129.414650 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -27.558 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -407.170418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.170418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.522619 (E_RNA) where: Base-Base interactions energy: -277.606 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.099 local terms energy: -136.817639 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -41.353 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: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -542.808997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.808997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887847 (E_RNA) where: Base-Base interactions energy: -380.522 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.103 local terms energy: -168.262865 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -519.524917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.524917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.622296 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.826 local terms energy: -155.392180 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -525.419942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.419942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783887 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.125 local terms energy: -156.568781 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -46.980 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -497.740772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.740772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170489 (E_RNA) where: Base-Base interactions energy: -360.505 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.100 local terms energy: -144.564783 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -41.905 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -484.571325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.571325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.524589 (E_RNA) where: Base-Base interactions energy: -335.842 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.150 local terms energy: -152.532873 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -41.989 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: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -476.967955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.967955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.438847 (E_RNA) where: Base-Base interactions energy: -347.315 where: short stacking energy: -146.836 Base-Backbone interact. energy: -1.130 local terms energy: -136.993040 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -428.611112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.611112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.464297 (E_RNA) where: Base-Base interactions energy: -293.042 where: short stacking energy: -136.074 Base-Backbone interact. energy: -0.675 local terms energy: -137.747722 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -359.679919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.679919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.859393 (E_RNA) where: Base-Base interactions energy: -241.906 where: short stacking energy: -86.608 Base-Backbone interact. energy: -1.439 local terms energy: -119.514430 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -395.205599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.205599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.360305 (E_RNA) where: Base-Base interactions energy: -278.696 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.675 local terms energy: -119.988525 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -409.662312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.662312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.387604 (E_RNA) where: Base-Base interactions energy: -292.380 where: short stacking energy: -116.259 Base-Backbone interact. energy: -0.445 local terms energy: -122.562389 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -546.262404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664750 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.615 local terms energy: -162.469204 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -46.293 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -532.177218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.177218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980953 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.111 local terms energy: -169.607608 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -508.051285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.051285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965410 (E_RNA) where: Base-Base interactions energy: -357.229 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.438 local terms energy: -156.298090 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -48.590 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -507.407107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.407107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.486017 (E_RNA) where: Base-Base interactions energy: -364.942 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.272 local terms energy: -147.272238 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -478.696517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.696517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.016152 (E_RNA) where: Base-Base interactions energy: -334.226 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.360 local terms energy: -149.430658 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -42.856 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: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -451.505538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.505538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.243822 (E_RNA) where: Base-Base interactions energy: -316.572 where: short stacking energy: -128.182 Base-Backbone interact. energy: -0.059 local terms energy: -138.613285 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -449.294901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.294901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.504882 (E_RNA) where: Base-Base interactions energy: -317.612 where: short stacking energy: -142.183 Base-Backbone interact. energy: 1.905 local terms energy: -135.797877 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -324.852904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.852904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.631418 (E_RNA) where: Base-Base interactions energy: -222.433 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.272 local terms energy: -105.926456 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -13.809 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -420.238777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.238777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.498548 (E_RNA) where: Base-Base interactions energy: -290.424 where: short stacking energy: -127.991 Base-Backbone interact. energy: -0.218 local terms energy: -136.856744 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -35.453 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -401.984020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.984020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.687426 (E_RNA) where: Base-Base interactions energy: -279.364 where: short stacking energy: -124.883 Base-Backbone interact. energy: 0.639 local terms energy: -124.962381 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -35.061 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: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -539.466999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.466999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.974860 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.543 local terms energy: -167.078885 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.724 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -510.158721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.158721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702152 (E_RNA) where: Base-Base interactions energy: -369.308 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.177 local terms energy: -147.217588 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -524.006614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.006614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.674554 (E_RNA) where: Base-Base interactions energy: -367.465 where: short stacking energy: -151.798 Base-Backbone interact. energy: 0.766 local terms energy: -163.974990 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -42.057 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -492.235789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.338988 (E_RNA) where: Base-Base interactions energy: -347.635 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.078 local terms energy: -148.625557 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -35.486 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: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -487.773483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.773483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.380237 (E_RNA) where: Base-Base interactions energy: -340.016 where: short stacking energy: -148.549 Base-Backbone interact. energy: -1.184 local terms energy: -152.180620 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -451.750937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.750937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.705205 (E_RNA) where: Base-Base interactions energy: -317.547 where: short stacking energy: -136.123 Base-Backbone interact. energy: 0.117 local terms energy: -140.274326 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -36.292 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -413.486026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.486026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.693968 (E_RNA) where: Base-Base interactions energy: -293.469 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.261 local terms energy: -120.964137 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -411.121037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.121037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.454497 (E_RNA) where: Base-Base interactions energy: -290.502 where: short stacking energy: -138.035 Base-Backbone interact. energy: -0.503 local terms energy: -123.449539 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -390.174012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.174012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.128154 (E_RNA) where: Base-Base interactions energy: -262.129 where: short stacking energy: -119.052 Base-Backbone interact. energy: -0.633 local terms energy: -129.365517 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 1.954 (S_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: 427 Temperature: 1.350000 Total energy: -356.978674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.978674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.119218 (E_RNA) where: Base-Base interactions energy: -253.804 where: short stacking energy: -101.735 Base-Backbone interact. energy: -0.456 local terms energy: -103.859579 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -537.540388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.540388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.114593 (E_RNA) where: Base-Base interactions energy: -384.647 where: short stacking energy: -176.498 Base-Backbone interact. energy: -0.127 local terms energy: -159.340666 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -523.910495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.910495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.790206 (E_RNA) where: Base-Base interactions energy: -370.235 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.691 local terms energy: -157.864450 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -40.739 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -518.618769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.618769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.700779 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.149 local terms energy: -153.020745 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -504.525749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.525749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.416423 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.033 local terms energy: -148.832159 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -46.644 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -494.116749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.116749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.291821 (E_RNA) where: Base-Base interactions energy: -358.864 where: short stacking energy: -153.533 Base-Backbone interact. energy: -0.377 local terms energy: -141.051600 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -44.969 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: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -488.205418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.205418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.956098 (E_RNA) where: Base-Base interactions energy: -339.248 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.006 local terms energy: -154.702591 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -419.737917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.737917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.270655 (E_RNA) where: Base-Base interactions energy: -301.977 where: short stacking energy: -115.628 Base-Backbone interact. energy: 1.624 local terms energy: -120.917673 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -425.970627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.970627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.581320 (E_RNA) where: Base-Base interactions energy: -288.130 where: short stacking energy: -125.145 Base-Backbone interact. energy: -0.582 local terms energy: -138.868551 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.201 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: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -404.488249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.488249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.567319 (E_RNA) where: Base-Base interactions energy: -275.080 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.869 local terms energy: -129.618941 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 1.079 (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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -357.688383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.688383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.908486 (E_RNA) where: Base-Base interactions energy: -241.110 where: short stacking energy: -102.379 Base-Backbone interact. energy: -0.394 local terms energy: -121.403839 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -20.262 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -536.275140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.275140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.950567 (E_RNA) where: Base-Base interactions energy: -378.911 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.052 local terms energy: -162.987742 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -541.106068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.106068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572732 (E_RNA) where: Base-Base interactions energy: -397.645 where: short stacking energy: -142.471 Base-Backbone interact. energy: 2.802 local terms energy: -148.729801 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -39.709 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: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -513.877200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.877200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.905428 (E_RNA) where: Base-Base interactions energy: -367.423 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.040 local terms energy: -152.442757 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -40.719 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -504.014483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.014483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.091626 (E_RNA) where: Base-Base interactions energy: -359.819 where: short stacking energy: -156.458 Base-Backbone interact. energy: 0.372 local terms energy: -150.645121 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -47.496 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -481.852820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.901692 (E_RNA) where: Base-Base interactions energy: -331.876 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.476 local terms energy: -156.549819 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -485.662711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.662711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.661367 (E_RNA) where: Base-Base interactions energy: -349.725 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.054 local terms energy: -140.882463 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -437.147022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.147022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.649132 (E_RNA) where: Base-Base interactions energy: -294.307 where: short stacking energy: -138.263 Base-Backbone interact. energy: -0.274 local terms energy: -144.068722 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -41.271 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -417.297576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.297576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.662165 (E_RNA) where: Base-Base interactions energy: -289.163 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.302 local terms energy: -132.196484 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -410.403544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.403544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.019289 (E_RNA) where: Base-Base interactions energy: -288.054 where: short stacking energy: -126.412 Base-Backbone interact. energy: -1.013 local terms energy: -123.952505 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -33.226 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -353.777152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.777152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.065204 (E_RNA) where: Base-Base interactions energy: -254.234 where: short stacking energy: -102.830 Base-Backbone interact. energy: 6.196 local terms energy: -110.027195 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 4.288 (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: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -561.883990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.883990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981684 (E_RNA) where: Base-Base interactions energy: -403.216 where: short stacking energy: -156.449 Base-Backbone interact. energy: -1.192 local terms energy: -163.573900 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -521.366483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.366483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.091416 (E_RNA) where: Base-Base interactions energy: -364.348 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.009 local terms energy: -162.734679 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -513.256583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.256583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861360 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.442 local terms energy: -164.913095 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -500.081488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.010101 (E_RNA) where: Base-Base interactions energy: -335.308 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.143 local terms energy: -169.558967 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -51.154 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -481.251682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.251682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279599 (E_RNA) where: Base-Base interactions energy: -335.706 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.561 local terms energy: -150.012907 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -497.544555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.544555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.918421 (E_RNA) where: Base-Base interactions energy: -344.222 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.141 local terms energy: -159.555754 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -42.969 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -458.866323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.866323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.585395 (E_RNA) where: Base-Base interactions energy: -316.988 where: short stacking energy: -134.485 Base-Backbone interact. energy: -0.517 local terms energy: -147.080230 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -450.712744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.712744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.900523 (E_RNA) where: Base-Base interactions energy: -329.880 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.031 local terms energy: -127.989393 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -38.710 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: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -342.867954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.867954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.700080 (E_RNA) where: Base-Base interactions energy: -253.823 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.172 local terms energy: -90.705205 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -9.712 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -386.977607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.977607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.069016 (E_RNA) where: Base-Base interactions energy: -275.201 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.328 local terms energy: -112.540810 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -555.471252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357453 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.344 local terms energy: -166.158267 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -40.059 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -518.765672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.765672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.386662 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.002 local terms energy: -162.427633 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -517.827537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.827537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084592 (E_RNA) where: Base-Base interactions energy: -358.661 where: short stacking energy: -166.073 Base-Backbone interact. energy: -1.087 local terms energy: -163.337344 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -474.168418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.168418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.151763 (E_RNA) where: Base-Base interactions energy: -327.309 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.083 local terms energy: -150.759591 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -43.069 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -494.011675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.011675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393016 (E_RNA) where: Base-Base interactions energy: -343.611 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.005 local terms energy: -157.777047 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -451.257148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.257148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208048 (E_RNA) where: Base-Base interactions energy: -316.287 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.624 local terms energy: -141.296965 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -479.915304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.915304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.078334 (E_RNA) where: Base-Base interactions energy: -343.762 where: short stacking energy: -124.527 Base-Backbone interact. energy: -0.427 local terms energy: -139.889017 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -445.626142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.626142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.970633 (E_RNA) where: Base-Base interactions energy: -307.270 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.573 local terms energy: -144.128162 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -42.031 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -346.314196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.314196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.740491 (E_RNA) where: Base-Base interactions energy: -244.973 where: short stacking energy: -105.348 Base-Backbone interact. energy: -0.858 local terms energy: -107.909563 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -375.929638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.929638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.374632 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -105.439 Base-Backbone interact. energy: -0.159 local terms energy: -117.099209 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -558.496488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.496488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.907762 (E_RNA) where: Base-Base interactions energy: -406.501 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.285 local terms energy: -156.121394 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -528.042526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.042526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.356538 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.231 local terms energy: -164.218847 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -488.967747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.967747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.646218 (E_RNA) where: Base-Base interactions energy: -341.362 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.393 local terms energy: -153.891485 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -482.479648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.479648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.025964 (E_RNA) where: Base-Base interactions energy: -339.074 where: short stacking energy: -144.333 Base-Backbone interact. energy: 0.068 local terms energy: -151.019649 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -497.971927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.971927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.796741 (E_RNA) where: Base-Base interactions energy: -342.286 where: short stacking energy: -146.099 Base-Backbone interact. energy: 2.150 local terms energy: -165.660881 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -42.661 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: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -449.876677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.876677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.239008 (E_RNA) where: Base-Base interactions energy: -318.714 where: short stacking energy: -133.450 Base-Backbone interact. energy: -0.285 local terms energy: -138.240044 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -35.085 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: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -464.595437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.595437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.141645 (E_RNA) where: Base-Base interactions energy: -328.385 where: short stacking energy: -129.608 Base-Backbone interact. energy: 0.678 local terms energy: -143.434350 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -41.699 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: 432 Temperature: 1.250000 Total energy: -433.019058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.019058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.857321 (E_RNA) where: Base-Base interactions energy: -298.146 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.638 local terms energy: -140.072882 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -364.849278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.849278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.714332 (E_RNA) where: Base-Base interactions energy: -260.747 where: short stacking energy: -96.026 Base-Backbone interact. energy: -1.536 local terms energy: -104.431331 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -337.255097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.255097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.028091 (E_RNA) where: Base-Base interactions energy: -227.315 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.057 local terms energy: -112.656455 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -553.666255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.666255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589985 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -144.485 Base-Backbone interact. energy: 0.589 local terms energy: -163.274966 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -529.842446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.842446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997809 (E_RNA) where: Base-Base interactions energy: -363.504 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.877 local terms energy: -169.617225 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -479.787536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.517066 (E_RNA) where: Base-Base interactions energy: -337.213 where: short stacking energy: -148.364 Base-Backbone interact. energy: 0.110 local terms energy: -148.414442 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -40.497 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -509.125930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.160736 (E_RNA) where: Base-Base interactions energy: -374.796 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.655 local terms energy: -139.708991 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -40.716 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: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -505.826844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.826844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.618101 (E_RNA) where: Base-Base interactions energy: -354.904 where: short stacking energy: -144.443 Base-Backbone interact. energy: 0.007 local terms energy: -156.720952 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -44.682 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -454.611908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.611908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.286157 (E_RNA) where: Base-Base interactions energy: -318.245 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.112 local terms energy: -139.928797 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -39.691 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: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -434.124585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.124585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.247759 (E_RNA) where: Base-Base interactions energy: -317.094 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.654 local terms energy: -122.498801 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -37.488 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -426.486574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.486574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.764292 (E_RNA) where: Base-Base interactions energy: -311.384 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.773 local terms energy: -120.606661 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -397.236415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.236415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.264406 (E_RNA) where: Base-Base interactions energy: -271.740 where: short stacking energy: -100.771 Base-Backbone interact. energy: -0.333 local terms energy: -127.191918 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 2.028 (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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -344.773481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.773481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.867301 (E_RNA) where: Base-Base interactions energy: -230.720 where: short stacking energy: -106.016 Base-Backbone interact. energy: -0.370 local terms energy: -120.777551 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -25.471 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -556.728073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.728073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.511018 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -151.980 Base-Backbone interact. energy: -1.203 local terms energy: -149.052526 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -529.629813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.951561 (E_RNA) where: Base-Base interactions energy: -378.759 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.153 local terms energy: -156.038682 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -520.150055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.150055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.327121 (E_RNA) where: Base-Base interactions energy: -371.975 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.455 local terms energy: -152.897970 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -42.864 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -505.437836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.437836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.159982 (E_RNA) where: Base-Base interactions energy: -357.552 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.171 local terms energy: -154.437282 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -472.735592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.735592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.497295 (E_RNA) where: Base-Base interactions energy: -331.644 where: short stacking energy: -147.789 Base-Backbone interact. energy: -0.280 local terms energy: -146.573348 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -512.856688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.856688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.890681 (E_RNA) where: Base-Base interactions energy: -370.176 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.251 local terms energy: -149.464492 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.268 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -439.374936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.374936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.236898 (E_RNA) where: Base-Base interactions energy: -324.365 where: short stacking energy: -128.583 Base-Backbone interact. energy: -0.500 local terms energy: -121.371825 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -34.126 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -432.032574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.032574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.574505 (E_RNA) where: Base-Base interactions energy: -297.235 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.226 local terms energy: -142.113424 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -33.937 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -408.515131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.515131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.985377 (E_RNA) where: Base-Base interactions energy: -289.611 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.244 local terms energy: -126.131008 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -31.217 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: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -342.616150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.616150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.005966 (E_RNA) where: Base-Base interactions energy: -243.314 where: short stacking energy: -96.988 Base-Backbone interact. energy: -0.534 local terms energy: -104.158427 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -26.164 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -551.107053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.107053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.892186 (E_RNA) where: Base-Base interactions energy: -399.465 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.218 local terms energy: -157.208824 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -39.984 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -542.368085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.368085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817858 (E_RNA) where: Base-Base interactions energy: -385.400 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.003 local terms energy: -162.414906 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -497.304180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.304180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.023078 (E_RNA) where: Base-Base interactions energy: -352.898 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.237 local terms energy: -150.887948 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -45.632 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -502.012588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.376595 (E_RNA) where: Base-Base interactions energy: -364.303 where: short stacking energy: -146.531 Base-Backbone interact. energy: -0.668 local terms energy: -145.405468 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -42.139 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -460.564659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.564659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.139787 (E_RNA) where: Base-Base interactions energy: -321.065 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.547 local terms energy: -147.528372 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 8.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -471.244147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.244147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.085721 (E_RNA) where: Base-Base interactions energy: -330.610 where: short stacking energy: -136.217 Base-Backbone interact. energy: 0.849 local terms energy: -147.324856 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -42.421 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: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -444.709528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.709528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.504058 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.384 local terms energy: -134.387266 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -37.364 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -409.467626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.467626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.016849 (E_RNA) where: Base-Base interactions energy: -287.942 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.185 local terms energy: -125.889816 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -28.871 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -403.240061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.240061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.280687 (E_RNA) where: Base-Base interactions energy: -279.071 where: short stacking energy: -112.853 Base-Backbone interact. energy: 1.043 local terms energy: -128.252824 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 3.041 (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: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -359.679573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.679573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.672750 (E_RNA) where: Base-Base interactions energy: -250.115 where: short stacking energy: -110.421 Base-Backbone interact. energy: -0.477 local terms energy: -113.081020 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -27.162 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: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -555.671247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.671247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.644304 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.546 local terms energy: -162.468733 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -536.171002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.171002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.318205 (E_RNA) where: Base-Base interactions energy: -377.566 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.009 local terms energy: -165.743529 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -501.195372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.195372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.148167 (E_RNA) where: Base-Base interactions energy: -345.549 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.782 local terms energy: -161.816569 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -471.413024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.413024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.993554 (E_RNA) where: Base-Base interactions energy: -333.292 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.199 local terms energy: -143.502360 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -35.949 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: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -474.493331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.493331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.401764 (E_RNA) where: Base-Base interactions energy: -320.156 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.065 local terms energy: -158.180585 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -42.210 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -451.711031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.711031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.323681 (E_RNA) where: Base-Base interactions energy: -307.257 where: short stacking energy: -129.745 Base-Backbone interact. energy: -0.159 local terms energy: -148.907723 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -37.740 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -421.319893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.319893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.776065 (E_RNA) where: Base-Base interactions energy: -296.435 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.120 local terms energy: -133.221234 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -442.149078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.149078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.680101 (E_RNA) where: Base-Base interactions energy: -316.250 where: short stacking energy: -120.014 Base-Backbone interact. energy: -0.221 local terms energy: -130.209340 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -419.247237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.247237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.556352 (E_RNA) where: Base-Base interactions energy: -296.215 where: short stacking energy: -129.013 Base-Backbone interact. energy: 0.421 local terms energy: -131.762223 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -342.375424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.375424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.184017 (E_RNA) where: Base-Base interactions energy: -231.641 where: short stacking energy: -92.319 Base-Backbone interact. energy: -1.213 local terms energy: -111.330061 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -543.059294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.976179 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -158.637 Base-Backbone interact. energy: -1.445 local terms energy: -152.283979 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -516.702763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.006234 (E_RNA) where: Base-Base interactions energy: -364.392 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.672 local terms energy: -157.942180 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -46.610 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -506.352071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.352071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.848548 (E_RNA) where: Base-Base interactions energy: -357.849 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.135 local terms energy: -154.865198 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -47.350 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -473.664030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.664030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.638323 (E_RNA) where: Base-Base interactions energy: -331.230 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.063 local terms energy: -147.345477 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -444.964671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.964671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.060201 (E_RNA) where: Base-Base interactions energy: -310.591 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.322 local terms energy: -139.146621 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -32.661 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: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -443.986862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.986862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.793382 (E_RNA) where: Base-Base interactions energy: -317.583 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.195 local terms energy: -134.015055 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 7.807 (S_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: 437 Temperature: 1.200000 Total energy: -412.697971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.697971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.710613 (E_RNA) where: Base-Base interactions energy: -286.237 where: short stacking energy: -121.979 Base-Backbone interact. energy: 0.799 local terms energy: -130.271751 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 3.013 (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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -433.454465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.454465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.643284 (E_RNA) where: Base-Base interactions energy: -317.429 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.317 local terms energy: -122.897462 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -408.417608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.417608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.206766 (E_RNA) where: Base-Base interactions energy: -305.195 where: short stacking energy: -126.782 Base-Backbone interact. energy: 1.315 local terms energy: -113.326434 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 8.789 (S_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: 437 Temperature: 1.350000 Total energy: -303.017074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.017074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.061877 (E_RNA) where: Base-Base interactions energy: -221.552 where: short stacking energy: -82.371 Base-Backbone interact. energy: 0.146 local terms energy: -84.656149 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -555.097189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298167 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.612 local terms energy: -152.542763 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -42.633 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: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -516.951867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.951867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.193291 (E_RNA) where: Base-Base interactions energy: -363.430 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.084 local terms energy: -158.678452 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -52.047 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: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -473.474281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.474281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.092283 (E_RNA) where: Base-Base interactions energy: -336.878 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.259 local terms energy: -144.954550 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -46.470 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -500.814173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.814173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.923310 (E_RNA) where: Base-Base interactions energy: -345.282 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.718 local terms energy: -157.923695 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -463.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.308365 (E_RNA) where: Base-Base interactions energy: -328.787 where: short stacking energy: -127.467 Base-Backbone interact. energy: -0.911 local terms energy: -138.610444 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -35.535 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -456.124692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.124692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.335734 (E_RNA) where: Base-Base interactions energy: -311.432 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.413 local terms energy: -151.490740 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -40.551 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -434.814836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.814836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.142482 (E_RNA) where: Base-Base interactions energy: -309.155 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.012 local terms energy: -132.975135 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -34.658 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: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -443.215692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.215692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.559531 (E_RNA) where: Base-Base interactions energy: -321.469 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.488 local terms energy: -126.602852 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -445.318450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.318450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.815336 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -125.934 Base-Backbone interact. energy: -0.284 local terms energy: -138.864120 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 8.497 (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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -349.965508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.965508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.079206 (E_RNA) where: Base-Base interactions energy: -229.055 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.281 local terms energy: -122.743976 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -550.774276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.618393 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -149.148 Base-Backbone interact. energy: -0.535 local terms energy: -147.293928 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 5.844 (S_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: 439 Temperature: 0.950000 Total energy: -508.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.936023 (E_RNA) where: Base-Base interactions energy: -365.869 where: short stacking energy: -156.263 Base-Backbone interact. energy: -1.266 local terms energy: -149.800873 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 8.594 (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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -505.185144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.185144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.033991 (E_RNA) where: Base-Base interactions energy: -359.779 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.441 local terms energy: -150.814605 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -46.988 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -508.169098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.169098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.604685 (E_RNA) where: Base-Base interactions energy: -358.580 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.039 local terms energy: -152.986244 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -454.658819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.658819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.295504 (E_RNA) where: Base-Base interactions energy: -321.117 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.386 local terms energy: -139.792131 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -40.901 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: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -461.700444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.700444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.559391 (E_RNA) where: Base-Base interactions energy: -325.352 where: short stacking energy: -143.432 Base-Backbone interact. energy: -0.035 local terms energy: -143.172698 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 6.859 (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: 439 Temperature: 1.200000 Total energy: -425.128907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.128907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.168921 (E_RNA) where: Base-Base interactions energy: -305.225 where: short stacking energy: -130.444 Base-Backbone interact. energy: -0.706 local terms energy: -124.237227 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -34.225 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -451.667087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.667087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.670574 (E_RNA) where: Base-Base interactions energy: -321.397 where: short stacking energy: -135.209 Base-Backbone interact. energy: -1.626 local terms energy: -134.647317 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -390.162139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.162139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.665637 (E_RNA) where: Base-Base interactions energy: -280.744 where: short stacking energy: -109.862 Base-Backbone interact. energy: -0.889 local terms energy: -117.032548 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -379.948466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.948466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.817473 (E_RNA) where: Base-Base interactions energy: -263.450 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.205 local terms energy: -120.163233 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -545.778747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.778747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776406 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.243 local terms energy: -156.366693 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -520.703877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.415832 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.413 local terms energy: -147.301476 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -511.162938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.162938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.935012 (E_RNA) where: Base-Base interactions energy: -373.326 where: short stacking energy: -155.037 Base-Backbone interact. energy: 1.092 local terms energy: -142.701326 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 3.772 (S_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: 440 Temperature: 1.050000 Total energy: -498.030406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.030406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.506753 (E_RNA) where: Base-Base interactions energy: -343.512 where: short stacking energy: -151.552 Base-Backbone interact. energy: -0.038 local terms energy: -160.957034 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 6.476 (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: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -474.278325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.278325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.389083 (E_RNA) where: Base-Base interactions energy: -332.029 where: short stacking energy: -144.044 Base-Backbone interact. energy: -0.082 local terms energy: -149.278370 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. 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: -461.034162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.034162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.112020 (E_RNA) where: Base-Base interactions energy: -328.205 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.484 local terms energy: -139.423419 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -456.116005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.116005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.601495 (E_RNA) where: Base-Base interactions energy: -330.811 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.181 local terms energy: -131.609194 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -441.175518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.175518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.720397 (E_RNA) where: Base-Base interactions energy: -306.394 where: short stacking energy: -130.242 Base-Backbone interact. energy: -0.105 local terms energy: -136.220932 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -38.847 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -406.173049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.173049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.253293 (E_RNA) where: Base-Base interactions energy: -290.921 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.160 local terms energy: -120.172078 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -23.435 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: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -355.568193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.568193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.005648 (E_RNA) where: Base-Base interactions energy: -253.305 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.218 local terms energy: -106.482371 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -22.685 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: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -520.147269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.147269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.481663 (E_RNA) where: Base-Base interactions energy: -362.916 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.017 local terms energy: -165.548851 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -532.105300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.105300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.002157 (E_RNA) where: Base-Base interactions energy: -382.698 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.840 local terms energy: -155.464198 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -47.334 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: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -527.560525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.560525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.804139 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.511 local terms energy: -162.680293 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -41.776 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -482.949953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.949953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.972803 (E_RNA) where: Base-Base interactions energy: -335.537 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.006 local terms energy: -153.428933 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -45.007 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: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -486.331256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.331256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.263607 (E_RNA) where: Base-Base interactions energy: -346.812 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.447 local terms energy: -145.005474 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -47.974 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -462.181039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.181039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.029630 (E_RNA) where: Base-Base interactions energy: -324.602 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.063 local terms energy: -146.365089 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 8.849 (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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -455.819190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.819190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.898510 (E_RNA) where: Base-Base interactions energy: -327.351 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.288 local terms energy: -133.259440 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -427.714581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.714581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.631360 (E_RNA) where: Base-Base interactions energy: -292.961 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.629 local terms energy: -137.041027 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -413.114441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.114441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.234292 (E_RNA) where: Base-Base interactions energy: -286.813 where: short stacking energy: -117.721 Base-Backbone interact. energy: -0.539 local terms energy: -127.882852 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -385.379287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.379287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.281154 (E_RNA) where: Base-Base interactions energy: -278.566 where: short stacking energy: -117.172 Base-Backbone interact. energy: 1.783 local terms energy: -114.497310 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -25.877 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: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -528.468564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.468564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.772844 (E_RNA) where: Base-Base interactions energy: -362.952 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.012 local terms energy: -172.809056 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -530.814456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.814456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.739193 (E_RNA) where: Base-Base interactions energy: -379.194 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.359 local terms energy: -157.186261 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -42.838 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: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -524.976127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.976127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.597587 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.096 local terms energy: -153.063198 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -470.674231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.674231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.276336 (E_RNA) where: Base-Base interactions energy: -333.046 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.118 local terms energy: -142.112301 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -39.089 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -467.239224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.651927 (E_RNA) where: Base-Base interactions energy: -333.583 where: short stacking energy: -148.012 Base-Backbone interact. energy: -1.383 local terms energy: -139.685416 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -451.852257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.852257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.722114 (E_RNA) where: Base-Base interactions energy: -314.247 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.039 local terms energy: -146.435840 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -446.384612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.384612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.400566 (E_RNA) where: Base-Base interactions energy: -309.578 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.125 local terms energy: -141.697095 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -439.352041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.352041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.779393 (E_RNA) where: Base-Base interactions energy: -313.966 where: short stacking energy: -131.091 Base-Backbone interact. energy: -0.347 local terms energy: -131.466107 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -35.336 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -371.074599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.074599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.474891 (E_RNA) where: Base-Base interactions energy: -259.848 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.510 local terms energy: -113.117483 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -377.633789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.633789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.596942 (E_RNA) where: Base-Base interactions energy: -264.192 where: short stacking energy: -116.098 Base-Backbone interact. energy: 7.024 local terms energy: -124.428986 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -533.585185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.585185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.337149 (E_RNA) where: Base-Base interactions energy: -377.446 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.060 local terms energy: -162.831302 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.934 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: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -535.723824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.723824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.335171 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.118 local terms energy: -151.666037 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -44.190 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: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -530.281913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.281913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.163157 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.092 local terms energy: -158.340398 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -495.125650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.125650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.282267 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.675 local terms energy: -151.230182 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -42.162 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -467.153533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.153533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.345579 (E_RNA) where: Base-Base interactions energy: -327.346 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.036 local terms energy: -146.963525 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -473.758284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.758284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.231908 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.211 local terms energy: -140.557513 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -46.770 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -451.421953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.421953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.553776 (E_RNA) where: Base-Base interactions energy: -323.797 where: short stacking energy: -138.174 Base-Backbone interact. energy: -0.100 local terms energy: -133.656737 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -34.187 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -418.153727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.153727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.760913 (E_RNA) where: Base-Base interactions energy: -305.177 where: short stacking energy: -114.483 Base-Backbone interact. energy: -0.887 local terms energy: -117.696673 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -378.220626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.220626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.424713 (E_RNA) where: Base-Base interactions energy: -271.850 where: short stacking energy: -105.866 Base-Backbone interact. energy: -0.844 local terms energy: -108.729890 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -361.846014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.846014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.664235 (E_RNA) where: Base-Base interactions energy: -244.380 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.441 local terms energy: -121.842768 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -25.256 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: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -532.025384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.025384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.515486 (E_RNA) where: Base-Base interactions energy: -380.832 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.901 local terms energy: -156.782288 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -43.076 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -518.698635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.698635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.374495 (E_RNA) where: Base-Base interactions energy: -360.671 where: short stacking energy: -157.821 Base-Backbone interact. energy: 0.650 local terms energy: -164.353932 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -524.333145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.333145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.367093 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.086 local terms energy: -155.049470 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -494.552825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.552825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.662671 (E_RNA) where: Base-Base interactions energy: -347.577 where: short stacking energy: -145.624 Base-Backbone interact. energy: -0.027 local terms energy: -151.058840 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -483.087018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.087018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.236268 (E_RNA) where: Base-Base interactions energy: -341.297 where: short stacking energy: -155.735 Base-Backbone interact. energy: -1.534 local terms energy: -145.405983 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -45.320 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -458.804605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.804605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.239937 (E_RNA) where: Base-Base interactions energy: -322.848 where: short stacking energy: -138.494 Base-Backbone interact. energy: 0.090 local terms energy: -144.481683 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 8.435 (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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -439.520006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.520006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.249922 (E_RNA) where: Base-Base interactions energy: -312.762 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.070 local terms energy: -133.418180 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -35.393 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -427.862796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.862796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.768949 (E_RNA) where: Base-Base interactions energy: -309.495 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.743 local terms energy: -123.530812 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -32.897 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -384.495237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.495237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.947989 (E_RNA) where: Base-Base interactions energy: -258.158 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.042 local terms energy: -128.747158 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 2.453 (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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -381.242570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.242570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.553755 (E_RNA) where: Base-Base interactions energy: -262.941 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.799 local terms energy: -118.813369 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -538.817291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.817291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.541117 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.190 local terms energy: -164.996263 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -46.256 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -531.069740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.069740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.372575 (E_RNA) where: Base-Base interactions energy: -382.061 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.244 local terms energy: -156.068208 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 7.303 (S_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: 445 Temperature: 1.000000 Total energy: -513.008973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.008973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.900676 (E_RNA) where: Base-Base interactions energy: -363.099 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.017 local terms energy: -155.784351 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.874 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: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -500.219989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.219989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.952228 (E_RNA) where: Base-Base interactions energy: -355.714 where: short stacking energy: -158.768 Base-Backbone interact. energy: 0.055 local terms energy: -150.292643 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -42.536 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: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -472.121474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.121474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.176923 (E_RNA) where: Base-Base interactions energy: -328.441 where: short stacking energy: -135.065 Base-Backbone interact. energy: -0.233 local terms energy: -150.502963 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -42.963 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -454.748094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.748094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.686532 (E_RNA) where: Base-Base interactions energy: -330.007 where: short stacking energy: -136.022 Base-Backbone interact. energy: -0.307 local terms energy: -129.372526 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -39.243 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -463.533493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.533493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646531 (E_RNA) where: Base-Base interactions energy: -323.764 where: short stacking energy: -132.005 Base-Backbone interact. energy: 0.347 local terms energy: -146.229845 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -37.693 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -433.692412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.692412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.618513 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.971 local terms energy: -129.167496 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -379.763619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.763619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.080573 (E_RNA) where: Base-Base interactions energy: -264.059 where: short stacking energy: -97.350 Base-Backbone interact. energy: -0.426 local terms energy: -118.595186 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -369.402139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.402139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.263681 (E_RNA) where: Base-Base interactions energy: -250.800 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.175 local terms energy: -123.288634 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 4.862 (S_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: -532.945133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.945133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.210454 (E_RNA) where: Base-Base interactions energy: -377.938 where: short stacking energy: -158.681 Base-Backbone interact. energy: 0.047 local terms energy: -159.319327 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -43.348 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: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -535.605732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.605732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532394 (E_RNA) where: Base-Base interactions energy: -367.082 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.120 local terms energy: -173.330699 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -45.945 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -514.122871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.122871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.208303 (E_RNA) where: Base-Base interactions energy: -361.797 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.003 local terms energy: -160.408698 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 8.085 (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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -497.668997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.668997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.035399 (E_RNA) where: Base-Base interactions energy: -354.798 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.002 local terms energy: -148.235130 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -49.797 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -475.019161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.019161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.292152 (E_RNA) where: Base-Base interactions energy: -332.588 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.048 local terms energy: -149.656052 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -470.093694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.093694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.864453 (E_RNA) where: Base-Base interactions energy: -323.031 where: short stacking energy: -134.936 Base-Backbone interact. energy: -1.203 local terms energy: -149.630392 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -36.685 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: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -461.007882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.007882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.753630 (E_RNA) where: Base-Base interactions energy: -317.470 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.112 local terms energy: -150.171551 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -449.421018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.421018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.277933 (E_RNA) where: Base-Base interactions energy: -327.524 where: short stacking energy: -128.635 Base-Backbone interact. energy: 1.062 local terms energy: -130.815144 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -388.962888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.962888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.567395 (E_RNA) where: Base-Base interactions energy: -285.148 where: short stacking energy: -116.650 Base-Backbone interact. energy: 0.362 local terms energy: -107.780980 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -25.760 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: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -355.465840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.465840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.832783 (E_RNA) where: Base-Base interactions energy: -253.240 where: short stacking energy: -103.314 Base-Backbone interact. energy: -0.065 local terms energy: -104.528415 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 2.367 (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: 447 Temperature: 0.900000 Total energy: -533.057124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.802036 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.256 local terms energy: -164.455592 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -41.822 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: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -518.773700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.773700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.551615 (E_RNA) where: Base-Base interactions energy: -363.505 where: short stacking energy: -155.877 Base-Backbone interact. energy: 0.012 local terms energy: -159.058392 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -523.901666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.901666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.884932 (E_RNA) where: Base-Base interactions energy: -374.270 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.642 local terms energy: -154.972312 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -507.298684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.298684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.537889 (E_RNA) where: Base-Base interactions energy: -360.782 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.014 local terms energy: -151.742358 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -478.954710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.954710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.654450 (E_RNA) where: Base-Base interactions energy: -341.121 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.190 local terms energy: -139.344116 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -480.937276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.937276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.229014 (E_RNA) where: Base-Base interactions energy: -343.611 where: short stacking energy: -151.427 Base-Backbone interact. energy: 0.982 local terms energy: -143.600308 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -40.184 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -461.014308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.014308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.586630 (E_RNA) where: Base-Base interactions energy: -325.000 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.319 local terms energy: -143.266846 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -454.216563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.216563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.878256 (E_RNA) where: Base-Base interactions energy: -314.789 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.125 local terms energy: -144.964719 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -42.969 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: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -419.653366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.653366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.117938 (E_RNA) where: Base-Base interactions energy: -288.631 where: short stacking energy: -125.540 Base-Backbone interact. energy: 4.459 local terms energy: -136.946316 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 1.465 (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: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -346.252417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.252417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.077253 (E_RNA) where: Base-Base interactions energy: -244.168 where: short stacking energy: -103.782 Base-Backbone interact. energy: 0.452 local terms energy: -104.361430 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 1.825 (S_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: 448 Temperature: 0.900000 Total energy: -533.790263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.790263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.618665 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.755 local terms energy: -166.568874 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -48.714 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: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -527.037641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.037641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.271916 (E_RNA) where: Base-Base interactions energy: -375.160 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.586 local terms energy: -156.525188 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -45.847 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -509.924870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.924870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.904841 (E_RNA) where: Base-Base interactions energy: -346.227 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.019 local terms energy: -170.658524 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 6.980 (S_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: 448 Temperature: 1.050000 Total energy: -515.518153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.452587 (E_RNA) where: Base-Base interactions energy: -362.809 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.132 local terms energy: -157.511469 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -487.104528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.104528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.371422 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.389 local terms energy: -130.893545 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -45.804 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -463.489033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.489033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.090107 (E_RNA) where: Base-Base interactions energy: -327.087 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.372 local terms energy: -140.631320 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 4.601 (S_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: 448 Temperature: 1.200000 Total energy: -450.028391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.028391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.451743 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.461 local terms energy: -142.119269 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 5.423 (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: 448 Temperature: 1.250000 Total energy: -454.697479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.697479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.517634 (E_RNA) where: Base-Base interactions energy: -326.774 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.116 local terms energy: -134.627379 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -34.582 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: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -350.939285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.939285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.147632 (E_RNA) where: Base-Base interactions energy: -241.105 where: short stacking energy: -90.133 Base-Backbone interact. energy: 1.236 local terms energy: -114.278822 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 3.208 (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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -389.441802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.441802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.541778 (E_RNA) where: Base-Base interactions energy: -278.714 where: short stacking energy: -122.098 Base-Backbone interact. energy: -0.475 local terms energy: -111.352487 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -34.246 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -531.366417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.366417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.984027 (E_RNA) where: Base-Base interactions energy: -369.669 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.084 local terms energy: -169.230454 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -530.405032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.405032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.999485 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.056 local terms energy: -160.544424 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -44.743 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -516.680678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.680678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.850711 (E_RNA) where: Base-Base interactions energy: -362.520 where: short stacking energy: -152.641 Base-Backbone interact. energy: 0.022 local terms energy: -160.353058 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -490.894191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.894191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.578548 (E_RNA) where: Base-Base interactions energy: -343.022 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.308 local terms energy: -151.248370 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -40.236 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -500.737082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.529731 (E_RNA) where: Base-Base interactions energy: -354.029 where: short stacking energy: -160.799 Base-Backbone interact. energy: 1.342 local terms energy: -155.842203 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -46.191 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -475.152073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.152073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.858095 (E_RNA) where: Base-Base interactions energy: -332.802 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.003 local terms energy: -152.053862 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 9.706 (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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -457.954183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.954183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.051321 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.204 local terms energy: -148.853118 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 4.097 (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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -449.227429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.227429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.579077 (E_RNA) where: Base-Base interactions energy: -323.454 where: short stacking energy: -136.752 Base-Backbone interact. energy: -0.116 local terms energy: -132.008437 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -401.904593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.904593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.350885 (E_RNA) where: Base-Base interactions energy: -278.165 where: short stacking energy: -120.277 Base-Backbone interact. energy: -1.371 local terms energy: -124.815267 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -31.620 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -385.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.814520 (E_RNA) where: Base-Base interactions energy: -283.184 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.640 local terms energy: -103.990885 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -538.286885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.286885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275439 (E_RNA) where: Base-Base interactions energy: -386.565 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.169 local terms energy: -157.541017 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -48.271 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -521.777698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.777698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.172447 (E_RNA) where: Base-Base interactions energy: -371.743 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.801 local terms energy: -155.628826 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -504.857395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.550738 (E_RNA) where: Base-Base interactions energy: -353.237 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.511 local terms energy: -155.802492 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -43.222 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -510.082758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.082758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.771298 (E_RNA) where: Base-Base interactions energy: -356.891 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.702 local terms energy: -157.177895 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -44.062 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -469.951753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.951753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.442423 (E_RNA) where: Base-Base interactions energy: -327.164 where: short stacking energy: -153.319 Base-Backbone interact. energy: -1.086 local terms energy: -149.191721 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 7.491 (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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -487.810913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.810913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.989048 (E_RNA) where: Base-Base interactions energy: -347.404 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.470 local terms energy: -146.114826 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -43.341 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -460.161334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.161334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.792613 (E_RNA) where: Base-Base interactions energy: -315.174 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.220 local terms energy: -149.397847 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 4.631 (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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -436.183165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.183165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.761618 (E_RNA) where: Base-Base interactions energy: -302.534 where: short stacking energy: -121.171 Base-Backbone interact. energy: 1.470 local terms energy: -139.698151 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 4.578 (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: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -398.459378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.459378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.549421 (E_RNA) where: Base-Base interactions energy: -281.536 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.314 local terms energy: -119.699269 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -25.527 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: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -359.039342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.039342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.735195 (E_RNA) where: Base-Base interactions energy: -250.494 where: short stacking energy: -102.717 Base-Backbone interact. energy: -0.499 local terms energy: -111.742156 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -544.587309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.587309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.598621 (E_RNA) where: Base-Base interactions energy: -392.477 where: short stacking energy: -157.435 Base-Backbone interact. energy: -1.142 local terms energy: -155.980062 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -517.284119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.284119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.252801 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.433 local terms energy: -153.103007 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 5.969 (S_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: -495.489251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.489251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.715426 (E_RNA) where: Base-Base interactions energy: -349.277 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.246 local terms energy: -154.191943 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -44.889 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: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -476.934893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.934893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.664611 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.340 local terms energy: -144.198930 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -40.941 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -454.053444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.053444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.169080 (E_RNA) where: Base-Base interactions energy: -306.923 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.700 local terms energy: -148.546206 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -476.431311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.431311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.349225 (E_RNA) where: Base-Base interactions energy: -327.353 where: short stacking energy: -137.699 Base-Backbone interact. energy: -0.686 local terms energy: -155.310442 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -45.347 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: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -442.744819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.744819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.349979 (E_RNA) where: Base-Base interactions energy: -305.551 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.151 local terms energy: -142.647859 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -39.609 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: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -447.618075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.618075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.997542 (E_RNA) where: Base-Base interactions energy: -308.914 where: short stacking energy: -135.543 Base-Backbone interact. energy: -0.331 local terms energy: -145.751595 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -387.665415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.665415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.946815 (E_RNA) where: Base-Base interactions energy: -272.194 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.026 local terms energy: -116.726778 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -334.220928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.220928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.103634 (E_RNA) where: Base-Base interactions energy: -228.665 where: short stacking energy: -90.047 Base-Backbone interact. energy: 0.108 local terms energy: -109.545950 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -16.904 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -537.385697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.930292 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.678 local terms energy: -171.220209 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -519.825047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.825047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.842757 (E_RNA) where: Base-Base interactions energy: -363.514 where: short stacking energy: -140.161 Base-Backbone interact. energy: 0.014 local terms energy: -160.343172 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -488.240066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.240066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.275010 (E_RNA) where: Base-Base interactions energy: -337.061 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.053 local terms energy: -157.160385 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -44.360 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -483.010344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.010344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610100 (E_RNA) where: Base-Base interactions energy: -350.422 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.206 local terms energy: -138.981813 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -44.277 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: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -459.416098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.416098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.049031 (E_RNA) where: Base-Base interactions energy: -329.352 where: short stacking energy: -125.019 Base-Backbone interact. energy: -0.953 local terms energy: -137.743553 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -474.788439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.788439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.450227 (E_RNA) where: Base-Base interactions energy: -328.581 where: short stacking energy: -149.693 Base-Backbone interact. energy: -0.053 local terms energy: -150.815721 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 4.662 (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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -421.567383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.567383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.804225 (E_RNA) where: Base-Base interactions energy: -290.955 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.235 local terms energy: -138.613905 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -35.414 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -432.872310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.872310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.350858 (E_RNA) where: Base-Base interactions energy: -300.652 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.204 local terms energy: -138.494804 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -33.885 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -352.830406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.830406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.115968 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -92.031 Base-Backbone interact. energy: -1.059 local terms energy: -109.178201 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -17.921 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: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -410.236554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.236554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.897649 (E_RNA) where: Base-Base interactions energy: -286.596 where: short stacking energy: -124.314 Base-Backbone interact. energy: -2.077 local terms energy: -127.224584 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -538.131096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.131096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.681466 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.090 local terms energy: -161.204521 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -47.008 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -492.062226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.062226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.262982 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -148.554 Base-Backbone interact. energy: 1.183 local terms energy: -153.915930 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -42.748 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -513.455244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.455244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.369747 (E_RNA) where: Base-Base interactions energy: -366.477 where: short stacking energy: -151.842 Base-Backbone interact. energy: -1.122 local terms energy: -150.770535 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -42.231 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: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -507.881600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.881600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.866833 (E_RNA) where: Base-Base interactions energy: -362.472 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.498 local terms energy: -151.897294 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.123 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -472.038472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.038472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.897414 (E_RNA) where: Base-Base interactions energy: -342.231 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.485 local terms energy: -134.180858 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -32.751 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -455.973801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.973801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.074282 (E_RNA) where: Base-Base interactions energy: -334.135 where: short stacking energy: -137.919 Base-Backbone interact. energy: -0.145 local terms energy: -125.794609 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -42.244 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: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -428.231307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.231307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.421283 (E_RNA) where: Base-Base interactions energy: -298.888 where: short stacking energy: -131.478 Base-Backbone interact. energy: -1.342 local terms energy: -130.191627 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 2.190 (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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -421.769540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.769540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.127606 (E_RNA) where: Base-Base interactions energy: -293.042 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.561 local terms energy: -132.525375 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -37.747 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -356.962628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.962628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.752969 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -99.200 Base-Backbone interact. energy: 0.032 local terms energy: -109.876211 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -24.373 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: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -397.221687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.221687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.904076 (E_RNA) where: Base-Base interactions energy: -284.716 where: short stacking energy: -126.813 Base-Backbone interact. energy: -0.632 local terms energy: -114.555528 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -533.447757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.447757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811952 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -162.823 Base-Backbone interact. energy: -1.079 local terms energy: -155.100187 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -47.847 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: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -497.136637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.136637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.105840 (E_RNA) where: Base-Base interactions energy: -341.624 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.426 local terms energy: -162.055666 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -513.388084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.388084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.831562 (E_RNA) where: Base-Base interactions energy: -362.528 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.209 local terms energy: -157.094797 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -47.250 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -520.782334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.782334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.689198 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.431 local terms energy: -155.776261 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.281 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -456.156390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.156390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.166712 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.191 local terms energy: -135.786547 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -449.913449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.913449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.907729 (E_RNA) where: Base-Base interactions energy: -315.358 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.248 local terms energy: -138.302043 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.521 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: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -468.624165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.624165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.930618 (E_RNA) where: Base-Base interactions energy: -325.140 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.155 local terms energy: -148.635323 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -409.145955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.145955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.044379 (E_RNA) where: Base-Base interactions energy: -297.185 where: short stacking energy: -124.518 Base-Backbone interact. energy: -0.160 local terms energy: -113.699324 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 1.898 (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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -411.601560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.601560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.029933 (E_RNA) where: Base-Base interactions energy: -292.003 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.820 local terms energy: -120.206803 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -356.862568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.862568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.055000 (E_RNA) where: Base-Base interactions energy: -242.583 where: short stacking energy: -98.137 Base-Backbone interact. energy: -0.089 local terms energy: -118.382340 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -535.093734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.374580 (E_RNA) where: Base-Base interactions energy: -365.962 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.689 local terms energy: -174.723192 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -531.444125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.444125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.891616 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -163.335 Base-Backbone interact. energy: 0.059 local terms energy: -167.741615 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.348 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: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -482.797301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.797301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.599682 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -135.193 Base-Backbone interact. energy: 0.501 local terms energy: -146.324938 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.724 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -492.004885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.004885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.704577 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.035 local terms energy: -148.373534 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -41.106 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: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -476.763349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.763349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.745154 (E_RNA) where: Base-Base interactions energy: -345.149 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.937 local terms energy: -139.659313 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -469.106820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.106820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.989385 (E_RNA) where: Base-Base interactions energy: -335.938 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.759 local terms energy: -138.292698 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -47.317 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -447.745841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.745841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.423065 (E_RNA) where: Base-Base interactions energy: -313.634 where: short stacking energy: -126.951 Base-Backbone interact. energy: 0.278 local terms energy: -138.067180 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -34.823 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -419.651871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.599023 (E_RNA) where: Base-Base interactions energy: -299.016 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.596 local terms energy: -121.986707 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -386.635112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.635112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.414206 (E_RNA) where: Base-Base interactions energy: -266.927 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.241 local terms energy: -121.246200 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -366.883055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.883055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.556273 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -99.001 Base-Backbone interact. energy: 0.221 local terms energy: -117.556778 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -538.012405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.370075 (E_RNA) where: Base-Base interactions energy: -368.585 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.007 local terms energy: -175.778236 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.749 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: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -536.143799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.143799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.377603 (E_RNA) where: Base-Base interactions energy: -373.444 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.156 local terms energy: -167.778002 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.751 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: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -483.508151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.414802 (E_RNA) where: Base-Base interactions energy: -331.644 where: short stacking energy: -144.596 Base-Backbone interact. energy: -0.541 local terms energy: -158.229509 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -41.468 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -500.533505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.533505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.113908 (E_RNA) where: Base-Base interactions energy: -352.799 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.385 local terms energy: -153.930250 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -39.837 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -488.594775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.594775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.222685 (E_RNA) where: Base-Base interactions energy: -334.935 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.659 local terms energy: -158.628901 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -41.713 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -445.540696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.540696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.473258 (E_RNA) where: Base-Base interactions energy: -319.989 where: short stacking energy: -127.574 Base-Backbone interact. energy: -0.506 local terms energy: -130.977969 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -459.071927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.071927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.699854 (E_RNA) where: Base-Base interactions energy: -324.707 where: short stacking energy: -130.654 Base-Backbone interact. energy: -0.598 local terms energy: -142.394595 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -40.090 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -440.200071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.200071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.548803 (E_RNA) where: Base-Base interactions energy: -311.296 where: short stacking energy: -127.160 Base-Backbone interact. energy: -0.095 local terms energy: -132.158525 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -37.613 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: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -365.492133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.492133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.530597 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -113.698 Base-Backbone interact. energy: -1.451 local terms energy: -111.919208 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -361.675981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.675981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.390233 (E_RNA) where: Base-Base interactions energy: -240.365 where: short stacking energy: -95.062 Base-Backbone interact. energy: -0.660 local terms energy: -123.364952 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -19.604 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: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -541.914706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.914706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257620 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.093 local terms energy: -173.425177 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -48.212 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: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -524.382702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.430350 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.971 local terms energy: -159.354215 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -498.787342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.787342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544935 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -148.477 Base-Backbone interact. energy: 1.527 local terms energy: -154.613242 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -42.717 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -482.768636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.768636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.894968 (E_RNA) where: Base-Base interactions energy: -343.327 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.160 local terms energy: -143.407769 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -40.525 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: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -493.325507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.325507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.901619 (E_RNA) where: Base-Base interactions energy: -349.983 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.228 local terms energy: -148.691366 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -454.138032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.138032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.610009 (E_RNA) where: Base-Base interactions energy: -321.246 where: short stacking energy: -138.167 Base-Backbone interact. energy: -0.308 local terms energy: -138.056215 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 5.472 (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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -468.139598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.139598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992202 (E_RNA) where: Base-Base interactions energy: -333.308 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.575 local terms energy: -140.109911 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -43.304 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -446.854977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.854977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.642527 (E_RNA) where: Base-Base interactions energy: -306.138 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.218 local terms energy: -145.287002 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -398.747922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.747922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.898086 (E_RNA) where: Base-Base interactions energy: -281.992 where: short stacking energy: -112.697 Base-Backbone interact. energy: -1.269 local terms energy: -118.636457 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -27.609 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: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -368.047516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.047516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.323798 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -115.853 Base-Backbone interact. energy: -0.325 local terms energy: -118.843153 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 4.276 (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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -539.424814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.424814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.811948 (E_RNA) where: Base-Base interactions energy: -377.252 where: short stacking energy: -149.562 Base-Backbone interact. energy: -0.678 local terms energy: -165.881535 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -517.779882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.779882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.370230 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.368 local terms energy: -155.046707 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -503.460706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.460706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.442565 (E_RNA) where: Base-Base interactions energy: -352.272 where: short stacking energy: -152.314 Base-Backbone interact. energy: 0.717 local terms energy: -156.888006 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -46.891 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: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -494.638377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.638377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.867684 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.277 local terms energy: -149.215681 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -40.798 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -480.356152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.356152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.719589 (E_RNA) where: Base-Base interactions energy: -334.958 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.325 local terms energy: -152.437215 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -41.873 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -476.364699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.364699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.096151 (E_RNA) where: Base-Base interactions energy: -329.559 where: short stacking energy: -131.297 Base-Backbone interact. energy: -0.442 local terms energy: -151.095390 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -438.579469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.579469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484302 (E_RNA) where: Base-Base interactions energy: -310.888 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.489 local terms energy: -134.107619 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -434.487060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.487060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.037935 (E_RNA) where: Base-Base interactions energy: -307.919 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.677 local terms energy: -129.442197 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 3.551 (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: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -356.534795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.534795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.279945 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -101.506 Base-Backbone interact. energy: 0.683 local terms energy: -109.420161 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -18.618 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: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -379.715996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.715996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.591632 (E_RNA) where: Base-Base interactions energy: -263.512 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.098 local terms energy: -117.981332 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -534.224697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.378270 (E_RNA) where: Base-Base interactions energy: -372.280 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.184 local terms energy: -166.914775 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -515.532404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.532404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.253899 (E_RNA) where: Base-Base interactions energy: -356.388 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.008 local terms energy: -163.857576 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -501.138723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.138723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.821133 (E_RNA) where: Base-Base interactions energy: -345.594 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.190 local terms energy: -161.037204 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -48.985 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: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -474.442425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.442425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.216508 (E_RNA) where: Base-Base interactions energy: -345.567 where: short stacking energy: -141.532 Base-Backbone interact. energy: -0.569 local terms energy: -133.080015 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 4.774 (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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -479.261933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.261933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.692330 (E_RNA) where: Base-Base interactions energy: -325.946 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.447 local terms energy: -160.300164 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -40.014 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: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -479.696823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.696823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.568878 (E_RNA) where: Base-Base interactions energy: -346.616 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.062 local terms energy: -139.890467 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -441.785640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.785640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.476782 (E_RNA) where: Base-Base interactions energy: -312.849 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.642 local terms energy: -132.986442 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -32.458 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: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -431.316709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.316709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.732495 (E_RNA) where: Base-Base interactions energy: -285.967 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.152 local terms energy: -150.613264 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -32.749 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: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -359.291478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.291478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.148126 (E_RNA) where: Base-Base interactions energy: -245.585 where: short stacking energy: -108.870 Base-Backbone interact. energy: 0.421 local terms energy: -117.984146 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -26.853 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: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -366.052047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.052047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.733246 (E_RNA) where: Base-Base interactions energy: -251.242 where: short stacking energy: -96.756 Base-Backbone interact. energy: -0.027 local terms energy: -119.464370 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -29.479 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -549.510444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.437647 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.000 local terms energy: -177.786168 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -49.978 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -527.226643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.226643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896976 (E_RNA) where: Base-Base interactions energy: -367.888 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.049 local terms energy: -163.959567 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -502.530521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.530521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.243860 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.121 local terms energy: -151.628898 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -480.496613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.496613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.023308 (E_RNA) where: Base-Base interactions energy: -346.467 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.837 local terms energy: -138.719125 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -41.674 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: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -497.506270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.506270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.545806 (E_RNA) where: Base-Base interactions energy: -356.597 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.083 local terms energy: -149.865851 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -462.941456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.941456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.104821 (E_RNA) where: Base-Base interactions energy: -327.283 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.290 local terms energy: -143.531913 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -444.329633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.329633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.960380 (E_RNA) where: Base-Base interactions energy: -318.564 where: short stacking energy: -137.041 Base-Backbone interact. energy: -0.159 local terms energy: -132.237174 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -33.632 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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -433.568180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.568180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.462788 (E_RNA) where: Base-Base interactions energy: -301.943 where: short stacking energy: -130.086 Base-Backbone interact. energy: 2.146 local terms energy: -136.666041 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -34.940 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: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -378.274870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.274870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.172762 (E_RNA) where: Base-Base interactions energy: -266.688 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.121 local terms energy: -115.363658 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 3.898 (S_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: 460 Temperature: 1.350000 Total energy: -342.541479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.541479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.421178 (E_RNA) where: Base-Base interactions energy: -226.266 where: short stacking energy: -101.997 Base-Backbone interact. energy: 0.422 local terms energy: -122.577691 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -25.122 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -530.913095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.913095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.033196 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.944 local terms energy: -153.917115 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -44.545 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: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -530.693771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.693771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.293108 (E_RNA) where: Base-Base interactions energy: -371.520 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.062 local terms energy: -165.710810 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -510.254582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.254582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.385719 (E_RNA) where: Base-Base interactions energy: -354.130 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.838 local terms energy: -160.417856 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -487.165968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.165968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.394532 (E_RNA) where: Base-Base interactions energy: -342.494 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.660 local terms energy: -150.240009 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -42.032 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -472.511146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.511146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.949000 (E_RNA) where: Base-Base interactions energy: -331.554 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.316 local terms energy: -146.078656 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -36.735 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -430.540537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.540537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.086791 (E_RNA) where: Base-Base interactions energy: -311.522 where: short stacking energy: -124.101 Base-Backbone interact. energy: -0.417 local terms energy: -124.147609 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -34.280 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -460.506112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.506112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.039368 (E_RNA) where: Base-Base interactions energy: -321.673 where: short stacking energy: -128.446 Base-Backbone interact. energy: -0.627 local terms energy: -143.740148 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -433.105062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.105062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.517021 (E_RNA) where: Base-Base interactions energy: -283.048 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.095 local terms energy: -156.374640 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -36.705 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: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -372.758624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.758624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.246420 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.594 local terms energy: -109.757916 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 2.488 (S_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: 461 Temperature: 1.350000 Total energy: -345.514272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.514272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.971284 (E_RNA) where: Base-Base interactions energy: -251.161 where: short stacking energy: -107.481 Base-Backbone interact. energy: -0.367 local terms energy: -100.442746 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -26.424 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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -538.795546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275021 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.084 local terms energy: -162.268575 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -522.572014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.572014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.614463 (E_RNA) where: Base-Base interactions energy: -369.481 where: short stacking energy: -153.574 Base-Backbone interact. energy: -1.452 local terms energy: -154.680948 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -44.521 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: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -504.863311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.863311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.099708 (E_RNA) where: Base-Base interactions energy: -355.342 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.322 local terms energy: -154.435450 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -467.592458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.592458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.979037 (E_RNA) where: Base-Base interactions energy: -337.907 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.174 local terms energy: -136.898404 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.953 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -465.685863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.685863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.941101 (E_RNA) where: Base-Base interactions energy: -321.226 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.818 local terms energy: -150.896665 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -40.566 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -453.219868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.219868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.542825 (E_RNA) where: Base-Base interactions energy: -322.213 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.691 local terms energy: -135.638451 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -475.544720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.544720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.830505 (E_RNA) where: Base-Base interactions energy: -338.147 where: short stacking energy: -135.670 Base-Backbone interact. energy: -0.706 local terms energy: -142.976928 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -424.402116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.402116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.252321 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -137.210 Base-Backbone interact. energy: -0.126 local terms energy: -122.445269 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -34.908 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: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -375.744871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.744871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.897938 (E_RNA) where: Base-Base interactions energy: -270.356 where: short stacking energy: -102.015 Base-Backbone interact. energy: 3.828 local terms energy: -111.369312 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -357.935714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.935714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.220399 (E_RNA) where: Base-Base interactions energy: -244.680 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.360 local terms energy: -116.180052 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -538.837180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.225516 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.295 local terms energy: -168.007564 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -513.633535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.540605 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.698 local terms energy: -157.316435 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -47.580 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: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -509.009444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.009444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026440 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.182 local terms energy: -145.565253 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -44.526 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -484.259948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.259948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.179543 (E_RNA) where: Base-Base interactions energy: -330.044 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.333 local terms energy: -159.802743 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -43.271 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -469.232144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.232144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.730210 (E_RNA) where: Base-Base interactions energy: -332.535 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.122 local terms energy: -143.073875 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -42.176 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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -473.854360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.854360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.599886 (E_RNA) where: Base-Base interactions energy: -331.883 where: short stacking energy: -139.794 Base-Backbone interact. energy: 1.635 local terms energy: -149.351764 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -456.074862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.074862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.475085 (E_RNA) where: Base-Base interactions energy: -324.825 where: short stacking energy: -133.991 Base-Backbone interact. energy: -0.242 local terms energy: -138.408388 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -38.442 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: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -375.679950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.679950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.827923 (E_RNA) where: Base-Base interactions energy: -253.181 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.760 local terms energy: -122.887145 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 1.148 (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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -390.442102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.442102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.586527 (E_RNA) where: Base-Base interactions energy: -279.976 where: short stacking energy: -111.226 Base-Backbone interact. energy: 0.625 local terms energy: -116.234593 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -18.901 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -412.507715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.507715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.057715 (E_RNA) where: Base-Base interactions energy: -281.785 where: short stacking energy: -106.191 Base-Backbone interact. energy: -0.854 local terms energy: -132.419184 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -544.017082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.335817 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.320 local terms energy: -167.943025 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -515.921322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.921322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.706283 (E_RNA) where: Base-Base interactions energy: -352.943 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.012 local terms energy: -168.751343 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -46.686 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -511.275095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.275095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.705777 (E_RNA) where: Base-Base interactions energy: -364.655 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.245 local terms energy: -153.805432 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -46.314 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -477.976809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.976809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.065825 (E_RNA) where: Base-Base interactions energy: -331.963 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.306 local terms energy: -153.796682 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 8.089 (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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -495.058344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.058344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.639683 (E_RNA) where: Base-Base interactions energy: -349.369 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.333 local terms energy: -149.937712 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.149 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: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -477.281980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.440994 (E_RNA) where: Base-Base interactions energy: -339.073 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.095 local terms energy: -143.272715 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -474.283642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.283642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.726496 (E_RNA) where: Base-Base interactions energy: -343.652 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.003 local terms energy: -137.071517 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -380.569430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.569430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.367840 (E_RNA) where: Base-Base interactions energy: -268.548 where: short stacking energy: -104.944 Base-Backbone interact. energy: 1.506 local terms energy: -123.326170 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -409.447799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.447799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.000696 (E_RNA) where: Base-Base interactions energy: -285.304 where: short stacking energy: -120.917 Base-Backbone interact. energy: 0.475 local terms energy: -126.172323 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 1.553 (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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -406.442225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.442225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.662438 (E_RNA) where: Base-Base interactions energy: -305.799 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.135 local terms energy: -107.728718 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -538.975537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.975537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686292 (E_RNA) where: Base-Base interactions energy: -377.663 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.404 local terms energy: -166.618782 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -48.210 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -533.870058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.870058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.176520 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.629 local terms energy: -159.074798 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -504.950187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.950187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.707219 (E_RNA) where: Base-Base interactions energy: -349.437 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.166 local terms energy: -163.104198 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -47.463 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: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -507.379420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.379420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.604427 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.045 local terms energy: -142.150278 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -489.344569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.344569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.112580 (E_RNA) where: Base-Base interactions energy: -340.057 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.737 local terms energy: -154.318094 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -43.649 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: 465 Temperature: 1.150000 Total energy: -467.892767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.892767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.091847 (E_RNA) where: Base-Base interactions energy: -323.116 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.357 local terms energy: -150.619105 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -453.749798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.749798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.767593 (E_RNA) where: Base-Base interactions energy: -316.888 where: short stacking energy: -138.968 Base-Backbone interact. energy: 0.075 local terms energy: -140.955007 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -452.031249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.031249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.014119 (E_RNA) where: Base-Base interactions energy: -331.528 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.362 local terms energy: -122.124809 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -354.690315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.690315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.769302 (E_RNA) where: Base-Base interactions energy: -248.182 where: short stacking energy: -101.087 Base-Backbone interact. energy: -1.228 local terms energy: -111.359662 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -414.601843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.601843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.665625 (E_RNA) where: Base-Base interactions energy: -288.094 where: short stacking energy: -108.395 Base-Backbone interact. energy: -0.683 local terms energy: -130.888100 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -30.072 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -539.014982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.014982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.784850 (E_RNA) where: Base-Base interactions energy: -377.131 where: short stacking energy: -154.423 Base-Backbone interact. energy: -1.347 local terms energy: -165.306459 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -513.350283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.350283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052072 (E_RNA) where: Base-Base interactions energy: -370.343 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.772 local terms energy: -146.937531 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -43.018 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -523.832050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.280308 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -143.803 Base-Backbone interact. energy: -0.475 local terms energy: -163.814086 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -46.145 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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -501.112027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.112027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.621177 (E_RNA) where: Base-Base interactions energy: -350.519 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.053 local terms energy: -158.049139 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 7.509 (S_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: 466 Temperature: 1.100000 Total energy: -474.480866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.480866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.414385 (E_RNA) where: Base-Base interactions energy: -340.552 where: short stacking energy: -141.779 Base-Backbone interact. energy: -1.275 local terms energy: -139.587628 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -457.625028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.625028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539179 (E_RNA) where: Base-Base interactions energy: -321.300 where: short stacking energy: -134.047 Base-Backbone interact. energy: 0.388 local terms energy: -140.626769 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -447.727780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.727780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.794791 (E_RNA) where: Base-Base interactions energy: -321.180 where: short stacking energy: -140.276 Base-Backbone interact. energy: -0.616 local terms energy: -133.998756 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -398.096193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.096193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.140429 (E_RNA) where: Base-Base interactions energy: -280.257 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.100 local terms energy: -119.782746 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -34.560 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: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -363.655603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.655603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.113145 (E_RNA) where: Base-Base interactions energy: -267.839 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.458 local terms energy: -97.815774 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -332.772273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.772273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.189289 (E_RNA) where: Base-Base interactions energy: -228.420 where: short stacking energy: -84.308 Base-Backbone interact. energy: -1.067 local terms energy: -110.702065 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -543.436853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.436853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796694 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.638 local terms energy: -161.933041 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 3.360 (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: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -524.915298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.915298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.080187 (E_RNA) where: Base-Base interactions energy: -363.895 where: short stacking energy: -150.543 Base-Backbone interact. energy: -0.381 local terms energy: -166.804021 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -47.063 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: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -502.965641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.965641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247117 (E_RNA) where: Base-Base interactions energy: -348.185 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.340 local terms energy: -159.722070 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -46.302 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: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -486.643721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.643721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.054695 (E_RNA) where: Base-Base interactions energy: -334.743 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.363 local terms energy: -155.948737 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -473.385353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.385353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.694854 (E_RNA) where: Base-Base interactions energy: -328.518 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.302 local terms energy: -150.875402 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -463.967272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.967272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019433 (E_RNA) where: Base-Base interactions energy: -334.266 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.371 local terms energy: -133.381767 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -445.386867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.386867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.615343 (E_RNA) where: Base-Base interactions energy: -326.315 where: short stacking energy: -120.645 Base-Backbone interact. energy: 1.124 local terms energy: -126.424936 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -34.543 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -409.209795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.209795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.882385 (E_RNA) where: Base-Base interactions energy: -292.278 where: short stacking energy: -122.396 Base-Backbone interact. energy: 0.861 local terms energy: -119.465160 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -397.990244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.990244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.733908 (E_RNA) where: Base-Base interactions energy: -277.249 where: short stacking energy: -121.894 Base-Backbone interact. energy: -0.637 local terms energy: -123.848275 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -28.577 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -340.304575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.304575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.742475 (E_RNA) where: Base-Base interactions energy: -241.721 where: short stacking energy: -94.811 Base-Backbone interact. energy: -1.342 local terms energy: -101.679103 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -19.236 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: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -541.354199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.354199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578641 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.190 local terms energy: -162.787828 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -500.044583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.044583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.611216 (E_RNA) where: Base-Base interactions energy: -339.127 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.726 local terms energy: -165.758093 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.088 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -512.718079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.218690 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.372 local terms energy: -141.712197 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -43.645 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -495.150384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.150384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.522980 (E_RNA) where: Base-Base interactions energy: -343.939 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.005 local terms energy: -157.578700 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -43.426 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: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -500.950316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.950316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906790 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.066 local terms energy: -158.752887 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -458.549518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.549518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.197651 (E_RNA) where: Base-Base interactions energy: -331.322 where: short stacking energy: -145.570 Base-Backbone interact. energy: -0.429 local terms energy: -135.446790 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -465.132435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.132435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.249764 (E_RNA) where: Base-Base interactions energy: -329.964 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.416 local terms energy: -138.869626 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -40.508 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: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -401.117186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.117186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.232391 (E_RNA) where: Base-Base interactions energy: -271.352 where: short stacking energy: -116.884 Base-Backbone interact. energy: -0.766 local terms energy: -130.114882 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -366.461765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.461765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.934899 (E_RNA) where: Base-Base interactions energy: -249.614 where: short stacking energy: -105.699 Base-Backbone interact. energy: -1.347 local terms energy: -116.974214 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -23.242 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -346.107769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.107769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.858515 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -89.887 Base-Backbone interact. energy: -0.359 local terms energy: -110.316975 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 3.751 (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: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -533.077949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.077949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186801 (E_RNA) where: Base-Base interactions energy: -384.596 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.170 local terms energy: -155.420735 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -522.149620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.149620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.192455 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -152.788 Base-Backbone interact. energy: -0.416 local terms energy: -144.727578 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -498.591154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.591154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562077 (E_RNA) where: Base-Base interactions energy: -351.880 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.236 local terms energy: -154.446018 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 7.971 (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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -497.020067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.020067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.700730 (E_RNA) where: Base-Base interactions energy: -348.728 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.138 local terms energy: -156.834630 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -487.894301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.894301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.889867 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.171 local terms energy: -146.550174 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 6.996 (S_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: 469 Temperature: 1.150000 Total energy: -477.143109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.283449 (E_RNA) where: Base-Base interactions energy: -337.918 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.477 local terms energy: -147.888166 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -454.496931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.496931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.756273 (E_RNA) where: Base-Base interactions energy: -319.745 where: short stacking energy: -141.856 Base-Backbone interact. energy: -0.412 local terms energy: -139.599025 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -38.791 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -353.934089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.934089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.337181 (E_RNA) where: Base-Base interactions energy: -241.114 where: short stacking energy: -95.660 Base-Backbone interact. energy: -1.317 local terms energy: -112.906878 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -411.654795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.654795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.232742 (E_RNA) where: Base-Base interactions energy: -290.180 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.499 local terms energy: -122.554511 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -34.025 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: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -343.089055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.799614 (E_RNA) where: Base-Base interactions energy: -239.495 where: short stacking energy: -104.490 Base-Backbone interact. energy: -0.111 local terms energy: -110.193306 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -22.529 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -537.168057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.065935 (E_RNA) where: Base-Base interactions energy: -384.162 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.196 local terms energy: -158.708451 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -47.371 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: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -537.196665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.196665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.309695 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.176 local terms energy: -165.581143 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -45.531 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -513.841103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.259749 (E_RNA) where: Base-Base interactions energy: -366.152 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.027 local terms energy: -154.081374 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -487.197115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.197115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.297476 (E_RNA) where: Base-Base interactions energy: -333.072 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.257 local terms energy: -158.969363 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -45.220 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: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -483.003875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.003875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.141605 (E_RNA) where: Base-Base interactions energy: -347.615 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.138 local terms energy: -141.388889 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -41.067 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: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -452.047338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.047338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.934414 (E_RNA) where: Base-Base interactions energy: -323.843 where: short stacking energy: -136.325 Base-Backbone interact. energy: -0.008 local terms energy: -133.083523 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -39.202 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: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -447.849525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.849525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.451480 (E_RNA) where: Base-Base interactions energy: -310.774 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.155 local terms energy: -144.523119 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -39.933 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -386.582450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.582450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.489764 (E_RNA) where: Base-Base interactions energy: -258.559 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.268 local terms energy: -135.662498 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -395.581907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.581907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.223423 (E_RNA) where: Base-Base interactions energy: -278.361 where: short stacking energy: -111.680 Base-Backbone interact. energy: -0.792 local terms energy: -119.071069 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -351.805184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.805184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.857875 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -107.128 Base-Backbone interact. energy: 2.289 local terms energy: -103.693773 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 3.053 (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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -534.476856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.476856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.244465 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.184 local terms energy: -161.210538 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -46.542 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: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -536.936603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.936603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.236185 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.240 local terms energy: -164.033521 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.359 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -517.712093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.652492 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.851 local terms energy: -162.172353 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -501.411112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.411112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101487 (E_RNA) where: Base-Base interactions energy: -355.466 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.014 local terms energy: -152.621575 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -50.140 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: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -462.362701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.362701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.462625 (E_RNA) where: Base-Base interactions energy: -319.131 where: short stacking energy: -135.526 Base-Backbone interact. energy: -1.728 local terms energy: -149.603892 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 8.100 (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: 471 Temperature: 1.150000 Total energy: -451.169756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.169756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.835316 (E_RNA) where: Base-Base interactions energy: -308.883 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.509 local terms energy: -147.442976 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -40.800 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: 471 Temperature: 1.200000 Total energy: -456.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.425094 (E_RNA) where: Base-Base interactions energy: -318.277 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.099 local terms energy: -144.049242 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -376.930740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.930740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.976323 (E_RNA) where: Base-Base interactions energy: -251.568 where: short stacking energy: -96.482 Base-Backbone interact. energy: -0.004 local terms energy: -127.403926 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -379.526331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.526331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.404401 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.520 local terms energy: -107.878195 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -31.574 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: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -358.504178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.504178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.732433 (E_RNA) where: Base-Base interactions energy: -251.473 where: short stacking energy: -95.768 Base-Backbone interact. energy: -0.618 local terms energy: -109.641670 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -533.348573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.348573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.243688 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.377 local terms energy: -154.881595 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -44.700 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: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -521.713964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.713964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.886844 (E_RNA) where: Base-Base interactions energy: -367.757 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.457 local terms energy: -159.672916 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -43.764 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -514.845776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.845776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.090152 (E_RNA) where: Base-Base interactions energy: -372.418 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.169 local terms energy: -147.503650 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -40.879 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: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -503.965344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.965344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.115448 (E_RNA) where: Base-Base interactions energy: -350.349 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.647 local terms energy: -158.119351 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -459.472852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.472852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.185611 (E_RNA) where: Base-Base interactions energy: -332.589 where: short stacking energy: -144.176 Base-Backbone interact. energy: -0.546 local terms energy: -132.050385 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -40.791 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: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -457.017289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.017289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.728230 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.247 local terms energy: -136.731847 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -459.104754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.104754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.687942 (E_RNA) where: Base-Base interactions energy: -314.018 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.302 local terms energy: -150.368455 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -401.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.330407 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.666 local terms energy: -134.177664 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -31.903 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -427.364140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.364140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.502234 (E_RNA) where: Base-Base interactions energy: -287.248 where: short stacking energy: -112.235 Base-Backbone interact. energy: -1.307 local terms energy: -139.947011 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -377.535756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.535756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.428420 (E_RNA) where: Base-Base interactions energy: -261.824 where: short stacking energy: -133.097 Base-Backbone interact. energy: -1.129 local terms energy: -119.475697 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -540.970590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.970590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.129609 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.707 local terms energy: -165.094359 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -45.877 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -517.015875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.015875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.726113 (E_RNA) where: Base-Base interactions energy: -367.195 where: short stacking energy: -155.110 Base-Backbone interact. energy: -1.133 local terms energy: -155.398261 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -37.880 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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -529.745910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.745910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.581875 (E_RNA) where: Base-Base interactions energy: -377.224 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.113 local terms energy: -158.244359 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -46.343 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: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -501.498868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.498868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.565250 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.118 local terms energy: -149.675622 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.812 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: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -458.237292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.237292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.802383 (E_RNA) where: Base-Base interactions energy: -338.664 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.829 local terms energy: -125.309002 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -39.851 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -477.098792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.098792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.646578 (E_RNA) where: Base-Base interactions energy: -338.410 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.090 local terms energy: -144.146393 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -43.132 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -448.698152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.698152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.903273 (E_RNA) where: Base-Base interactions energy: -312.691 where: short stacking energy: -141.595 Base-Backbone interact. energy: -0.027 local terms energy: -141.185780 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -40.786 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -453.125823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.125823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.125694 (E_RNA) where: Base-Base interactions energy: -325.576 where: short stacking energy: -137.772 Base-Backbone interact. energy: 2.849 local terms energy: -135.398045 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -39.802 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: 473 Temperature: 1.300000 Total energy: -380.209264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.209264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.094408 (E_RNA) where: Base-Base interactions energy: -263.620 where: short stacking energy: -108.620 Base-Backbone interact. energy: -1.094 local terms energy: -117.381112 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -323.886993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.886993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.910145 (E_RNA) where: Base-Base interactions energy: -221.114 where: short stacking energy: -83.659 Base-Backbone interact. energy: -1.321 local terms energy: -105.475712 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -14.206 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: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -550.293839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.311666 (E_RNA) where: Base-Base interactions energy: -394.141 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.363 local terms energy: -160.807906 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -46.651 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: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -527.892713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.892713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.050257 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.720 local terms energy: -164.297106 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -529.496849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.496849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.065084 (E_RNA) where: Base-Base interactions energy: -368.821 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.200 local terms energy: -167.044147 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.027 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: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -512.027054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.429846 (E_RNA) where: Base-Base interactions energy: -363.499 where: short stacking energy: -147.807 Base-Backbone interact. energy: -1.206 local terms energy: -153.725780 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.149 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -468.357328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.357328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.502229 (E_RNA) where: Base-Base interactions energy: -323.880 where: short stacking energy: -140.957 Base-Backbone interact. energy: 0.909 local terms energy: -152.531364 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -38.801 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -477.817750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.817750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.554185 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.479 local terms energy: -150.810944 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -449.095135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.095135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.699200 (E_RNA) where: Base-Base interactions energy: -312.467 where: short stacking energy: -134.765 Base-Backbone interact. energy: -0.438 local terms energy: -142.793385 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -436.980089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.980089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.847621 (E_RNA) where: Base-Base interactions energy: -309.818 where: short stacking energy: -124.198 Base-Backbone interact. energy: -0.129 local terms energy: -133.900488 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -31.465 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: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -348.620587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.620587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.985547 (E_RNA) where: Base-Base interactions energy: -251.409 where: short stacking energy: -102.622 Base-Backbone interact. energy: -0.033 local terms energy: -102.543089 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -396.076801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.076801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.755883 (E_RNA) where: Base-Base interactions energy: -276.028 where: short stacking energy: -107.152 Base-Backbone interact. energy: -0.422 local terms energy: -123.306362 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 3.679 (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: 475 Temperature: 0.900000 Total energy: -538.879297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.879297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790499 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.619 local terms energy: -165.148003 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -42.970 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: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -532.682136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.682136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.372674 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.270 local terms energy: -159.612425 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -45.866 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: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -528.841957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.841957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.526483 (E_RNA) where: Base-Base interactions energy: -370.909 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.395 local terms energy: -162.222144 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -528.035044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.035044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.563631 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.789 local terms energy: -161.981481 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -473.409292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.409292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.430302 (E_RNA) where: Base-Base interactions energy: -325.650 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.081 local terms energy: -153.700097 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -44.617 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: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -470.886571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.886571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.025265 (E_RNA) where: Base-Base interactions energy: -327.349 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.732 local terms energy: -150.944719 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -457.578423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.578423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.032012 (E_RNA) where: Base-Base interactions energy: -320.581 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.296 local terms energy: -143.154280 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -38.878 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -431.680239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.680239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.423777 (E_RNA) where: Base-Base interactions energy: -314.567 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.162 local terms energy: -123.694619 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -38.754 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: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -345.790007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.790007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.544768 (E_RNA) where: Base-Base interactions energy: -244.042 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.387 local terms energy: -102.115121 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -357.362130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.362130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.306934 (E_RNA) where: Base-Base interactions energy: -253.201 where: short stacking energy: -107.538 Base-Backbone interact. energy: 1.490 local terms energy: -107.596671 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 1.945 (S_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: 476 Temperature: 0.900000 Total energy: -534.527365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.527365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252126 (E_RNA) where: Base-Base interactions energy: -377.865 where: short stacking energy: -159.848 Base-Backbone interact. energy: 0.173 local terms energy: -160.559782 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -47.934 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: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -539.620633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.620633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.388662 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.759 local terms energy: -169.021490 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -48.743 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: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -522.415700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.415700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.811628 (E_RNA) where: Base-Base interactions energy: -372.706 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.075 local terms energy: -156.030039 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -46.630 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: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -504.940834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.940834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.254100 (E_RNA) where: Base-Base interactions energy: -364.874 where: short stacking energy: -155.857 Base-Backbone interact. energy: 1.009 local terms energy: -146.389351 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -48.693 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -470.109175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.109175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.325350 (E_RNA) where: Base-Base interactions energy: -328.158 where: short stacking energy: -131.981 Base-Backbone interact. energy: -0.208 local terms energy: -145.959700 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -41.334 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: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -450.246313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.246313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.155830 (E_RNA) where: Base-Base interactions energy: -315.439 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.556 local terms energy: -139.160637 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -445.169993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.223903 (E_RNA) where: Base-Base interactions energy: -307.297 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.257 local terms energy: -145.669815 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -418.007845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.007845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.174453 (E_RNA) where: Base-Base interactions energy: -290.564 where: short stacking energy: -127.437 Base-Backbone interact. energy: -0.679 local terms energy: -131.930907 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -31.132 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -366.745984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.745984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.924223 (E_RNA) where: Base-Base interactions energy: -264.607 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.920 local terms energy: -104.397137 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -362.454550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.454550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.109324 (E_RNA) where: Base-Base interactions energy: -249.787 where: short stacking energy: -100.875 Base-Backbone interact. energy: -1.155 local terms energy: -115.167932 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 3.655 (S_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: 477 Temperature: 0.900000 Total energy: -537.088867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.088867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.659573 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.051 local terms energy: -163.720796 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 7.571 (S_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: 477 Temperature: 0.950000 Total energy: -534.250215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.250215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900535 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -157.889 Base-Backbone interact. energy: -1.347 local terms energy: -165.306112 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -46.793 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: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -495.682623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.682623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.585870 (E_RNA) where: Base-Base interactions energy: -355.604 where: short stacking energy: -148.908 Base-Backbone interact. energy: -1.170 local terms energy: -144.812645 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -483.846132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.846132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.619560 (E_RNA) where: Base-Base interactions energy: -333.686 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.340 local terms energy: -157.594224 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -499.434804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.434804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.260138 (E_RNA) where: Base-Base interactions energy: -347.711 where: short stacking energy: -141.794 Base-Backbone interact. energy: 0.216 local terms energy: -155.765178 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -42.115 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: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -468.737899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.737899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007767 (E_RNA) where: Base-Base interactions energy: -327.024 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.430 local terms energy: -148.553300 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -438.188602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.188602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.912878 (E_RNA) where: Base-Base interactions energy: -314.200 where: short stacking energy: -141.657 Base-Backbone interact. energy: -0.391 local terms energy: -130.322645 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -39.094 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -430.600015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.600015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.794011 (E_RNA) where: Base-Base interactions energy: -300.613 where: short stacking energy: -127.651 Base-Backbone interact. energy: -0.764 local terms energy: -137.417437 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -353.680806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.680806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.126144 (E_RNA) where: Base-Base interactions energy: -252.620 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.722 local terms energy: -104.784610 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -23.260 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: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -344.415546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.415546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.121840 (E_RNA) where: Base-Base interactions energy: -241.261 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.944 local terms energy: -105.916628 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -546.244333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.244333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.941308 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.305 local terms energy: -167.442808 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -539.936158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.753882 (E_RNA) where: Base-Base interactions energy: -384.616 where: short stacking energy: -167.178 Base-Backbone interact. energy: 0.200 local terms energy: -162.337620 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 6.818 (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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -514.195174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.195174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.593276 (E_RNA) where: Base-Base interactions energy: -352.089 where: short stacking energy: -160.025 Base-Backbone interact. energy: 0.109 local terms energy: -168.612423 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -51.833 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: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -510.939197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.939197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.771148 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.009 local terms energy: -156.409637 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -48.595 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -490.518956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.518956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.734141 (E_RNA) where: Base-Base interactions energy: -348.903 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.385 local terms energy: -147.446448 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -472.836197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.836197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.568581 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.021 local terms energy: -148.301304 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -448.351343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.351343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.741085 (E_RNA) where: Base-Base interactions energy: -307.814 where: short stacking energy: -134.271 Base-Backbone interact. energy: -0.737 local terms energy: -145.190098 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -41.709 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -428.827175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.827175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.978686 (E_RNA) where: Base-Base interactions energy: -303.355 where: short stacking energy: -138.143 Base-Backbone interact. energy: -1.406 local terms energy: -130.217705 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -34.161 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -332.697102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.157899 (E_RNA) where: Base-Base interactions energy: -226.694 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.765 local terms energy: -107.698531 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -343.857843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.857843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.895018 (E_RNA) where: Base-Base interactions energy: -242.346 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.659 local terms energy: -106.890210 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -541.073252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.073252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.007525 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.372 local terms energy: -171.329036 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -521.306959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.306959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.913149 (E_RNA) where: Base-Base interactions energy: -363.882 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.389 local terms energy: -163.642307 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -51.112 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: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -519.404277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.404277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.336905 (E_RNA) where: Base-Base interactions energy: -372.943 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.001 local terms energy: -152.393341 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -510.253035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.253035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426361 (E_RNA) where: Base-Base interactions energy: -359.003 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.061 local terms energy: -159.362551 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -463.336487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.336487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.032645 (E_RNA) where: Base-Base interactions energy: -325.158 where: short stacking energy: -133.373 Base-Backbone interact. energy: -1.846 local terms energy: -143.028744 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -38.472 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: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -459.099363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.099363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.637771 (E_RNA) where: Base-Base interactions energy: -316.320 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.108 local terms energy: -148.210628 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -450.225911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.225911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.246093 (E_RNA) where: Base-Base interactions energy: -318.835 where: short stacking energy: -138.269 Base-Backbone interact. energy: -1.442 local terms energy: -137.968590 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -434.977724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.977724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.476723 (E_RNA) where: Base-Base interactions energy: -301.218 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.186 local terms energy: -140.073158 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -36.670 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -336.458609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.458609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.263512 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.715 local terms energy: -105.001928 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -20.479 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: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -355.431436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.431436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.196480 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -98.803 Base-Backbone interact. energy: -0.898 local terms energy: -116.757593 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -19.498 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: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -538.023114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.023114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554114 (E_RNA) where: Base-Base interactions energy: -371.128 where: short stacking energy: -163.056 Base-Backbone interact. energy: -1.246 local terms energy: -171.179977 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -522.469408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.469408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.779125 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.819 local terms energy: -155.758379 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -512.939226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.939226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.752701 (E_RNA) where: Base-Base interactions energy: -354.762 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.947 local terms energy: -164.043825 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 6.813 (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: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -508.403290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.403290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.549932 (E_RNA) where: Base-Base interactions energy: -353.762 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.103 local terms energy: -162.685479 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -464.123345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.123345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.665717 (E_RNA) where: Base-Base interactions energy: -325.076 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.416 local terms energy: -143.173095 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -455.285192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.285192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.014686 (E_RNA) where: Base-Base interactions energy: -328.918 where: short stacking energy: -136.804 Base-Backbone interact. energy: -0.837 local terms energy: -132.259887 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -463.430221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.430221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.867076 (E_RNA) where: Base-Base interactions energy: -334.900 where: short stacking energy: -139.071 Base-Backbone interact. energy: -0.667 local terms energy: -134.300275 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -37.758 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: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -444.384778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.384778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.308935 (E_RNA) where: Base-Base interactions energy: -322.034 where: short stacking energy: -127.862 Base-Backbone interact. energy: -0.693 local terms energy: -129.582410 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 7.924 (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: 480 Temperature: 1.300000 Total energy: -353.985576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.985576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.380847 (E_RNA) where: Base-Base interactions energy: -249.359 where: short stacking energy: -100.014 Base-Backbone interact. energy: -0.243 local terms energy: -107.778846 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 3.395 (S_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: 480 Temperature: 1.350000 Total energy: -344.182710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.182710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.979386 (E_RNA) where: Base-Base interactions energy: -241.862 where: short stacking energy: -112.090 Base-Backbone interact. energy: 1.882 local terms energy: -107.998953 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -535.381268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.381268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.333047 (E_RNA) where: Base-Base interactions energy: -382.171 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.965 local terms energy: -158.197586 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -43.564 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: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -512.809104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.809104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.841460 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.147 local terms energy: -164.749765 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -44.531 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -515.732194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.732194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.552588 (E_RNA) where: Base-Base interactions energy: -361.521 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.025 local terms energy: -161.007079 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.907 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: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -503.442384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.442384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.389003 (E_RNA) where: Base-Base interactions energy: -359.275 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.080 local terms energy: -150.034270 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -44.962 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -445.801414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.801414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.042095 (E_RNA) where: Base-Base interactions energy: -308.191 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.185 local terms energy: -142.665748 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -38.487 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: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -449.661487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.661487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.221701 (E_RNA) where: Base-Base interactions energy: -306.758 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.102 local terms energy: -148.362139 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -43.815 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -460.976010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.976010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.088840 (E_RNA) where: Base-Base interactions energy: -318.464 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.189 local terms energy: -147.436314 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -46.009 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -427.001537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.001537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.713403 (E_RNA) where: Base-Base interactions energy: -295.726 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.517 local terms energy: -133.470881 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -353.382263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.382263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.710751 (E_RNA) where: Base-Base interactions energy: -245.095 where: short stacking energy: -102.676 Base-Backbone interact. energy: -1.381 local terms energy: -116.235142 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -24.225 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: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -339.869472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.869472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.537187 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -97.394 Base-Backbone interact. energy: -1.360 local terms energy: -99.185046 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -538.004354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.004354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.754587 (E_RNA) where: Base-Base interactions energy: -384.410 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.180 local terms energy: -158.165181 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -44.875 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: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -525.323500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.350020 (E_RNA) where: Base-Base interactions energy: -366.844 where: short stacking energy: -171.855 Base-Backbone interact. energy: 1.320 local terms energy: -164.825922 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -53.069 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: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -496.694838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.694838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.168646 (E_RNA) where: Base-Base interactions energy: -345.345 where: short stacking energy: -147.885 Base-Backbone interact. energy: -1.270 local terms energy: -153.553205 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -42.802 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -493.976887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.976887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.626977 (E_RNA) where: Base-Base interactions energy: -361.279 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.556 local terms energy: -137.791880 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -44.069 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -485.600424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.600424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.903066 (E_RNA) where: Base-Base interactions energy: -336.238 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.687 local terms energy: -155.978113 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 7.303 (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: 482 Temperature: 1.150000 Total energy: -460.243047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.243047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.901336 (E_RNA) where: Base-Base interactions energy: -318.877 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.201 local terms energy: -148.823621 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -448.350167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.350167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.592049 (E_RNA) where: Base-Base interactions energy: -324.201 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.077 local terms energy: -130.313806 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -436.075692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.075692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.130048 (E_RNA) where: Base-Base interactions energy: -312.838 where: short stacking energy: -127.663 Base-Backbone interact. energy: -0.099 local terms energy: -128.193247 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -39.348 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -327.162089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.162089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.467253 (E_RNA) where: Base-Base interactions energy: -225.599 where: short stacking energy: -92.788 Base-Backbone interact. energy: -1.043 local terms energy: -107.824704 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -342.593970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.593970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.133487 (E_RNA) where: Base-Base interactions energy: -239.176 where: short stacking energy: -99.052 Base-Backbone interact. energy: -0.499 local terms energy: -104.458000 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 1.540 (S_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: 483 Temperature: 0.900000 Total energy: -546.994692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.641947 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.366 local terms energy: -157.576570 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -529.116024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.116024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.422033 (E_RNA) where: Base-Base interactions energy: -366.857 where: short stacking energy: -167.872 Base-Backbone interact. energy: 0.674 local terms energy: -168.239907 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -509.744326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.744326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.669211 (E_RNA) where: Base-Base interactions energy: -356.152 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.517 local terms energy: -158.000137 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -43.740 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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -497.055606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.055606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937492 (E_RNA) where: Base-Base interactions energy: -347.302 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.010 local terms energy: -155.625634 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -43.605 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -489.999396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.999396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.775408 (E_RNA) where: Base-Base interactions energy: -347.753 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.262 local terms energy: -146.759739 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -40.903 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: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -464.990765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.990765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.572336 (E_RNA) where: Base-Base interactions energy: -324.253 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.150 local terms energy: -148.168932 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -42.648 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -421.812446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.812446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.701224 (E_RNA) where: Base-Base interactions energy: -289.502 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.254 local terms energy: -141.945813 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -454.186536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.186536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.544798 (E_RNA) where: Base-Base interactions energy: -318.077 where: short stacking energy: -138.650 Base-Backbone interact. energy: -1.005 local terms energy: -138.462591 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -40.530 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: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -342.153228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.153228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.465061 (E_RNA) where: Base-Base interactions energy: -235.499 where: short stacking energy: -94.069 Base-Backbone interact. energy: -1.529 local terms energy: -112.436811 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -332.034217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.034217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.038366 (E_RNA) where: Base-Base interactions energy: -226.976 where: short stacking energy: -91.121 Base-Backbone interact. energy: -1.685 local terms energy: -104.376902 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -546.769358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.769358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855669 (E_RNA) where: Base-Base interactions energy: -393.926 where: short stacking energy: -149.573 Base-Backbone interact. energy: 0.195 local terms energy: -157.124408 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -521.566075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.430926 (E_RNA) where: Base-Base interactions energy: -360.953 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.015 local terms energy: -164.462486 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 3.865 (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: 484 Temperature: 1.000000 Total energy: -511.878775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.878775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.444105 (E_RNA) where: Base-Base interactions energy: -360.554 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.496 local terms energy: -157.394499 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -488.053283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.053283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.406103 (E_RNA) where: Base-Base interactions energy: -348.918 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.084 local terms energy: -146.403406 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -493.498299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.498299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.844815 (E_RNA) where: Base-Base interactions energy: -345.560 where: short stacking energy: -149.398 Base-Backbone interact. energy: -0.002 local terms energy: -155.283257 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -44.715 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -488.860813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.938638 (E_RNA) where: Base-Base interactions energy: -345.598 where: short stacking energy: -136.421 Base-Backbone interact. energy: -1.102 local terms energy: -150.238639 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 8.078 (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: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -456.805518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.805518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.407503 (E_RNA) where: Base-Base interactions energy: -319.623 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.036 local terms energy: -144.748344 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -43.150 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: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -405.005238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.005238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.412904 (E_RNA) where: Base-Base interactions energy: -289.057 where: short stacking energy: -114.974 Base-Backbone interact. energy: -0.277 local terms energy: -120.079143 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -25.295 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -332.467973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.467973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.481366 (E_RNA) where: Base-Base interactions energy: -229.259 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.666 local terms energy: -109.556196 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -13.237 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: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -353.304384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.304384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.834277 (E_RNA) where: Base-Base interactions energy: -258.648 where: short stacking energy: -98.914 Base-Backbone interact. energy: -0.111 local terms energy: -98.074863 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -22.747 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -540.397466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946297 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.192 local terms energy: -167.207404 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -45.523 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: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -526.188832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.188832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.499352 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -155.626 Base-Backbone interact. energy: 0.449 local terms energy: -153.706530 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -499.321152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.321152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.140460 (E_RNA) where: Base-Base interactions energy: -356.255 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.043 local terms energy: -147.842158 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -480.403984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.403984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.915633 (E_RNA) where: Base-Base interactions energy: -339.045 where: short stacking energy: -149.528 Base-Backbone interact. energy: 1.348 local terms energy: -147.218064 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -480.789858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.789858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.074833 (E_RNA) where: Base-Base interactions energy: -334.958 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.085 local terms energy: -153.031202 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -44.659 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -459.257996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.257996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.123682 (E_RNA) where: Base-Base interactions energy: -330.785 where: short stacking energy: -153.886 Base-Backbone interact. energy: 1.490 local terms energy: -137.828598 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -453.998223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.998223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.802346 (E_RNA) where: Base-Base interactions energy: -317.235 where: short stacking energy: -137.743 Base-Backbone interact. energy: -0.022 local terms energy: -142.545471 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -385.872028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.872028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.477756 (E_RNA) where: Base-Base interactions energy: -277.119 where: short stacking energy: -115.135 Base-Backbone interact. energy: 0.013 local terms energy: -119.371557 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 10.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -360.526898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.526898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.212962 (E_RNA) where: Base-Base interactions energy: -251.596 where: short stacking energy: -105.456 Base-Backbone interact. energy: -0.128 local terms energy: -113.489099 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -23.715 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -341.425121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.425121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576176 (E_RNA) where: Base-Base interactions energy: -245.732 where: short stacking energy: -105.544 Base-Backbone interact. energy: -0.546 local terms energy: -98.297620 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -18.047 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: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -539.484851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.484851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.738142 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.629 local terms energy: -167.469255 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -47.506 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: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -518.768896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.768896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.962315 (E_RNA) where: Base-Base interactions energy: -371.821 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.123 local terms energy: -152.018044 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -41.850 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: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -513.042700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.042700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.584243 (E_RNA) where: Base-Base interactions energy: -355.455 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.058 local terms energy: -162.070683 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -509.114387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.114387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.504668 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -152.195 Base-Backbone interact. energy: 0.175 local terms energy: -167.667524 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -46.040 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -465.305352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.305352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.616649 (E_RNA) where: Base-Base interactions energy: -330.121 where: short stacking energy: -144.065 Base-Backbone interact. energy: 1.761 local terms energy: -146.256276 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -486.037837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.037837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.383376 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.902 local terms energy: -150.923327 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -41.845 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: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -456.657992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.657992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.773723 (E_RNA) where: Base-Base interactions energy: -341.730 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.464 local terms energy: -120.580488 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -380.787444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.787444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.749231 (E_RNA) where: Base-Base interactions energy: -265.201 where: short stacking energy: -113.778 Base-Backbone interact. energy: -0.331 local terms energy: -119.217373 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -387.142591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.142591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.123070 (E_RNA) where: Base-Base interactions energy: -267.212 where: short stacking energy: -111.667 Base-Backbone interact. energy: -0.369 local terms energy: -121.541640 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 1.980 (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: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -334.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.334627 (E_RNA) where: Base-Base interactions energy: -228.972 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.905 local terms energy: -111.458111 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -14.668 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: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -545.101355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.101355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895323 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -155.993 Base-Backbone interact. energy: -1.271 local terms energy: -172.702818 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -535.720013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.720013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.073039 (E_RNA) where: Base-Base interactions energy: -382.149 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.501 local terms energy: -157.422484 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -44.306 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -496.647391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.647391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744179 (E_RNA) where: Base-Base interactions energy: -346.236 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.053 local terms energy: -155.455350 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -39.417 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -496.453327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.453327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740873 (E_RNA) where: Base-Base interactions energy: -346.046 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.932 local terms energy: -154.763069 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -471.560354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.560354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.182578 (E_RNA) where: Base-Base interactions energy: -329.055 where: short stacking energy: -134.365 Base-Backbone interact. energy: -0.276 local terms energy: -147.851990 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -470.246541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.908939 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.792 local terms energy: -128.065597 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -41.969 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -458.088064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.088064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.038191 (E_RNA) where: Base-Base interactions energy: -328.033 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.195 local terms energy: -130.810593 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -383.829982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.829982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.404307 (E_RNA) where: Base-Base interactions energy: -259.837 where: short stacking energy: -97.922 Base-Backbone interact. energy: -0.123 local terms energy: -124.444242 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -390.743862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.743862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.650040 (E_RNA) where: Base-Base interactions energy: -268.259 where: short stacking energy: -121.574 Base-Backbone interact. energy: -0.451 local terms energy: -126.939625 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -32.727 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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -339.025979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.025979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.588323 (E_RNA) where: Base-Base interactions energy: -241.692 where: short stacking energy: -100.987 Base-Backbone interact. energy: -0.753 local terms energy: -105.143387 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 8.562 (S_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: 488 Temperature: 0.900000 Total energy: -547.688524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.693036 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.181 local terms energy: -158.628321 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -44.140 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -531.773913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544410 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.188 local terms energy: -161.444481 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -518.835959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.835959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.401490 (E_RNA) where: Base-Base interactions energy: -365.074 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.037 local terms energy: -159.290197 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -510.422397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.222630 (E_RNA) where: Base-Base interactions energy: -343.715 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.225 local terms energy: -170.281874 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -47.103 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -480.344174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.006021 (E_RNA) where: Base-Base interactions energy: -343.649 where: short stacking energy: -140.813 Base-Backbone interact. energy: -0.023 local terms energy: -140.334472 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -465.603392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.603392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.527421 (E_RNA) where: Base-Base interactions energy: -339.885 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.306 local terms energy: -130.336645 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -35.683 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -453.024430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.024430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.499129 (E_RNA) where: Base-Base interactions energy: -326.399 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.307 local terms energy: -132.792612 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -37.984 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: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -400.970838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.970838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.797656 (E_RNA) where: Base-Base interactions energy: -284.210 where: short stacking energy: -112.138 Base-Backbone interact. energy: -0.158 local terms energy: -124.430123 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -346.429822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.429822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.529355 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -93.071 Base-Backbone interact. energy: 2.390 local terms energy: -115.980147 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -409.772476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.772476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.408263 (E_RNA) where: Base-Base interactions energy: -282.040 where: short stacking energy: -111.664 Base-Backbone interact. energy: -0.168 local terms energy: -134.200321 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -32.646 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: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -542.145691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.145691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.057585 (E_RNA) where: Base-Base interactions energy: -382.264 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.249 local terms energy: -164.545115 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -49.982 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: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -523.533880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.401892 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.045 local terms energy: -143.463554 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -489.334270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.334270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.071734 (E_RNA) where: Base-Base interactions energy: -329.650 where: short stacking energy: -145.814 Base-Backbone interact. energy: 0.387 local terms energy: -163.808622 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -42.304 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: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -486.586497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.586497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.189979 (E_RNA) where: Base-Base interactions energy: -346.489 where: short stacking energy: -143.475 Base-Backbone interact. energy: 1.134 local terms energy: -144.834893 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -470.648260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.648260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.416932 (E_RNA) where: Base-Base interactions energy: -331.989 where: short stacking energy: -135.778 Base-Backbone interact. energy: -0.059 local terms energy: -145.368554 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -41.247 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: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -460.652046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.614672 (E_RNA) where: Base-Base interactions energy: -314.190 where: short stacking energy: -129.915 Base-Backbone interact. energy: -1.156 local terms energy: -151.268385 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -35.404 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: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -445.152553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.152553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.018840 (E_RNA) where: Base-Base interactions energy: -313.532 where: short stacking energy: -124.062 Base-Backbone interact. energy: 0.795 local terms energy: -140.281660 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -426.707752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.707752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.622104 (E_RNA) where: Base-Base interactions energy: -303.572 where: short stacking energy: -127.866 Base-Backbone interact. energy: -0.304 local terms energy: -130.746302 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -33.108 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -359.770871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.770871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.494767 (E_RNA) where: Base-Base interactions energy: -233.587 where: short stacking energy: -103.792 Base-Backbone interact. energy: -1.667 local terms energy: -135.241001 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 10.724 (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: 489 Temperature: 1.350000 Total energy: -414.757931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.757931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.923506 (E_RNA) where: Base-Base interactions energy: -292.984 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.011 local terms energy: -127.928978 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -537.035271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.035271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234362 (E_RNA) where: Base-Base interactions energy: -382.771 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.224 local terms energy: -159.238545 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -525.018063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.018063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.428304 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.554 local terms energy: -152.453270 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -482.242664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.242664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.308849 (E_RNA) where: Base-Base interactions energy: -339.837 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.171 local terms energy: -148.301069 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -41.860 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -491.567764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.567764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.288670 (E_RNA) where: Base-Base interactions energy: -343.261 where: short stacking energy: -144.998 Base-Backbone interact. energy: -0.723 local terms energy: -154.304312 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -44.972 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: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -501.271977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.271977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.364686 (E_RNA) where: Base-Base interactions energy: -353.936 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.113 local terms energy: -153.315838 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -43.667 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: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -448.776088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.776088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.017155 (E_RNA) where: Base-Base interactions energy: -316.682 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.204 local terms energy: -138.131453 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -452.140710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.140710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.278428 (E_RNA) where: Base-Base interactions energy: -320.457 where: short stacking energy: -130.395 Base-Backbone interact. energy: -0.582 local terms energy: -140.239299 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -421.244788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.244788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.768098 (E_RNA) where: Base-Base interactions energy: -308.400 where: short stacking energy: -117.065 Base-Backbone interact. energy: 0.214 local terms energy: -121.581842 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -437.003343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.003343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.031455 (E_RNA) where: Base-Base interactions energy: -303.282 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.985 local terms energy: -140.764889 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -30.153 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: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -337.442115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.442115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.880163 (E_RNA) where: Base-Base interactions energy: -228.927 where: short stacking energy: -83.760 Base-Backbone interact. energy: 1.564 local terms energy: -112.517597 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -539.987850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962959 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.205 local terms energy: -166.847359 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 4.975 (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: 491 Temperature: 0.950000 Total energy: -501.142293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.142293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.614149 (E_RNA) where: Base-Base interactions energy: -347.647 where: short stacking energy: -152.887 Base-Backbone interact. energy: -2.541 local terms energy: -156.426956 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 5.472 (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: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -504.384026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.384026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.443672 (E_RNA) where: Base-Base interactions energy: -359.878 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.403 local terms energy: -150.162022 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.214 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -492.135694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.135694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.743732 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.233 local terms energy: -151.134325 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -44.377 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: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -482.266703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.106116 (E_RNA) where: Base-Base interactions energy: -344.802 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.231 local terms energy: -143.072988 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -468.005676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.005676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.468702 (E_RNA) where: Base-Base interactions energy: -320.854 where: short stacking energy: -140.460 Base-Backbone interact. energy: 0.007 local terms energy: -154.621590 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -454.108143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.108143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.815785 (E_RNA) where: Base-Base interactions energy: -322.898 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.033 local terms energy: -138.884345 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -454.792935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.792935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.223950 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.216 local terms energy: -140.936860 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -36.543 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -413.797389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.797389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.086533 (E_RNA) where: Base-Base interactions energy: -285.420 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.879 local terms energy: -132.787452 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -359.982438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.982438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.076338 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.250 local terms energy: -114.302750 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -26.687 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: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -533.507578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.507578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405201 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.114 local terms energy: -164.424495 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -45.714 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: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -508.336392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.336392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.101495 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.345 local terms energy: -157.997127 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -500.429479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.429479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.528687 (E_RNA) where: Base-Base interactions energy: -335.978 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.448 local terms energy: -170.102393 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -503.609638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.609638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.836005 (E_RNA) where: Base-Base interactions energy: -351.729 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.190 local terms energy: -159.916853 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.852 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -487.254134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.254134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.974748 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.068 local terms energy: -154.594587 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -39.455 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: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -466.792070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.792070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.485076 (E_RNA) where: Base-Base interactions energy: -328.006 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.485 local terms energy: -145.993290 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -454.473253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.434497 (E_RNA) where: Base-Base interactions energy: -310.969 where: short stacking energy: -139.870 Base-Backbone interact. energy: -1.043 local terms energy: -149.422857 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -406.570263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.447253 (E_RNA) where: Base-Base interactions energy: -285.133 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.176 local terms energy: -123.138969 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 1.877 (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: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -411.351967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.351967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.364169 (E_RNA) where: Base-Base interactions energy: -284.032 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.699 local terms energy: -134.632974 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -354.095797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.095797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.956939 (E_RNA) where: Base-Base interactions energy: -228.530 where: short stacking energy: -97.943 Base-Backbone interact. energy: -0.620 local terms energy: -127.806126 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -25.416 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: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -544.695665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.695665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427848 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.780 local terms energy: -166.520869 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -42.877 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: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -527.008199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.008199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.681030 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.793 local terms energy: -158.507569 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.033 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -473.940063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.940063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.470489 (E_RNA) where: Base-Base interactions energy: -334.083 where: short stacking energy: -136.831 Base-Backbone interact. energy: -1.129 local terms energy: -144.257749 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -38.321 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: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -503.190418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.190418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.701725 (E_RNA) where: Base-Base interactions energy: -359.675 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.034 local terms energy: -148.992483 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -38.758 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -469.445567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.445567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.274867 (E_RNA) where: Base-Base interactions energy: -326.261 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.265 local terms energy: -148.749349 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -461.844872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.844872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.692852 (E_RNA) where: Base-Base interactions energy: -321.396 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.291 local terms energy: -144.005836 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -40.177 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: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -459.236914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.236914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.813223 (E_RNA) where: Base-Base interactions energy: -327.143 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.228 local terms energy: -138.442651 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -43.887 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: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -440.636889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.636889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.791853 (E_RNA) where: Base-Base interactions energy: -306.800 where: short stacking energy: -133.754 Base-Backbone interact. energy: -0.591 local terms energy: -139.400056 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -39.908 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: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -417.348881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.348881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.157584 (E_RNA) where: Base-Base interactions energy: -286.007 where: short stacking energy: -118.308 Base-Backbone interact. energy: -0.701 local terms energy: -139.449876 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 8.809 (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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -371.201978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.201978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.925169 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.181 local terms energy: -122.175901 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -541.720994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.704633 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.747 local terms energy: -171.262470 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.188 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: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -535.948356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.948356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966058 (E_RNA) where: Base-Base interactions energy: -379.907 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.290 local terms energy: -160.769190 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -45.071 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: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -518.118639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.118639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.145179 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.728 local terms energy: -163.866117 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -475.291808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.291808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.103466 (E_RNA) where: Base-Base interactions energy: -332.343 where: short stacking energy: -148.158 Base-Backbone interact. energy: 0.301 local terms energy: -149.061037 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -42.133 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -466.671087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.671087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.011363 (E_RNA) where: Base-Base interactions energy: -320.882 where: short stacking energy: -134.432 Base-Backbone interact. energy: -0.974 local terms energy: -149.155283 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -36.004 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -455.107692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.107692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.454572 (E_RNA) where: Base-Base interactions energy: -331.986 where: short stacking energy: -126.980 Base-Backbone interact. energy: 0.863 local terms energy: -131.332017 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -34.700 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: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -475.991285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.991285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.360385 (E_RNA) where: Base-Base interactions energy: -348.772 where: short stacking energy: -146.750 Base-Backbone interact. energy: 0.370 local terms energy: -132.958257 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -426.298138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.298138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.283970 (E_RNA) where: Base-Base interactions energy: -296.930 where: short stacking energy: -115.591 Base-Backbone interact. energy: -1.454 local terms energy: -134.900624 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -34.287 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: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -376.786245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.786245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.670291 (E_RNA) where: Base-Base interactions energy: -267.651 where: short stacking energy: -113.370 Base-Backbone interact. energy: -0.329 local terms energy: -110.690211 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -23.817 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: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -362.438573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.438573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.433133 (E_RNA) where: Base-Base interactions energy: -261.480 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.445 local terms energy: -102.508549 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -545.925625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.842678 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.376 local terms energy: -165.588898 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -47.222 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: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -535.955667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.955667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784413 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.269 local terms energy: -163.894611 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -508.983498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.983498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.597938 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.353 local terms energy: -147.476117 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -47.812 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: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -477.167304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.167304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.593336 (E_RNA) where: Base-Base interactions energy: -342.424 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.110 local terms energy: -140.059566 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -458.854661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.854661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.041407 (E_RNA) where: Base-Base interactions energy: -315.797 where: short stacking energy: -129.128 Base-Backbone interact. energy: 0.054 local terms energy: -149.298270 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -35.369 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -483.033582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.033582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.286622 (E_RNA) where: Base-Base interactions energy: -344.974 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.175 local terms energy: -146.137587 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -466.441944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.441944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.419841 (E_RNA) where: Base-Base interactions energy: -336.159 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.432 local terms energy: -134.828806 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -436.759830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.759830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.706534 (E_RNA) where: Base-Base interactions energy: -293.658 where: short stacking energy: -121.307 Base-Backbone interact. energy: 0.066 local terms energy: -147.114381 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -35.676 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: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -368.384905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.384905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.417031 (E_RNA) where: Base-Base interactions energy: -255.607 where: short stacking energy: -96.456 Base-Backbone interact. energy: 2.176 local terms energy: -117.986519 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -388.024397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.024397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095135 (E_RNA) where: Base-Base interactions energy: -276.522 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.997 local terms energy: -113.576182 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -23.942 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: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -534.122797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.122797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.564867 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.809 local terms energy: -164.200538 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -46.814 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: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -543.668508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.668508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117835 (E_RNA) where: Base-Base interactions energy: -387.666 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.305 local terms energy: -161.147005 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -42.628 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -489.465443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.465443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.147993 (E_RNA) where: Base-Base interactions energy: -342.332 where: short stacking energy: -142.222 Base-Backbone interact. energy: -0.334 local terms energy: -150.481923 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -518.903627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.903627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.940208 (E_RNA) where: Base-Base interactions energy: -367.250 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.416 local terms energy: -156.274662 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -45.134 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: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -476.488312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.488312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.161725 (E_RNA) where: Base-Base interactions energy: -329.834 where: short stacking energy: -151.861 Base-Backbone interact. energy: 2.532 local terms energy: -155.859757 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 6.673 (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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -447.941682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.941682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.454925 (E_RNA) where: Base-Base interactions energy: -332.554 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.158 local terms energy: -120.742682 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -37.868 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: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -459.461398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.461398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.893864 (E_RNA) where: Base-Base interactions energy: -337.136 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.287 local terms energy: -128.471477 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -33.991 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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -433.167296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.167296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.545900 (E_RNA) where: Base-Base interactions energy: -313.984 where: short stacking energy: -133.501 Base-Backbone interact. energy: -1.666 local terms energy: -124.896611 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 7.379 (S_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: 496 Temperature: 1.300000 Total energy: -347.681418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.681418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.832909 (E_RNA) where: Base-Base interactions energy: -256.242 where: short stacking energy: -97.443 Base-Backbone interact. energy: -0.673 local terms energy: -95.918039 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -18.042 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -362.444054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.444054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.544189 (E_RNA) where: Base-Base interactions energy: -248.689 where: short stacking energy: -101.923 Base-Backbone interact. energy: -1.007 local terms energy: -118.848092 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -25.943 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: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -547.618649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.618649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530642 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.814 local terms energy: -166.243878 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -49.074 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: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -539.380745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.380745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.662776 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.152 local terms energy: -159.463857 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -44.802 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: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -509.522246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.522246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813179 (E_RNA) where: Base-Base interactions energy: -364.332 where: short stacking energy: -143.737 Base-Backbone interact. energy: -0.654 local terms energy: -151.827203 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -43.501 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: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -507.289118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.289118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.139142 (E_RNA) where: Base-Base interactions energy: -364.803 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.706 local terms energy: -149.630000 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -458.720250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.720250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.094909 (E_RNA) where: Base-Base interactions energy: -327.310 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.015 local terms energy: -136.769846 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -43.232 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: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -459.373506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.373506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.546086 (E_RNA) where: Base-Base interactions energy: -340.115 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.359 local terms energy: -125.072476 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -31.386 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -429.353018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.353018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.110573 (E_RNA) where: Base-Base interactions energy: -293.389 where: short stacking energy: -119.330 Base-Backbone interact. energy: 0.575 local terms energy: -138.296923 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -35.181 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: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -429.284198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.284198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.783057 (E_RNA) where: Base-Base interactions energy: -304.388 where: short stacking energy: -123.380 Base-Backbone interact. energy: -0.147 local terms energy: -128.247328 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -372.525595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.525595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.230049 (E_RNA) where: Base-Base interactions energy: -252.486 where: short stacking energy: -93.696 Base-Backbone interact. energy: -0.557 local terms energy: -121.187437 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -387.288852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.288852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.602904 (E_RNA) where: Base-Base interactions energy: -271.941 where: short stacking energy: -107.832 Base-Backbone interact. energy: -0.349 local terms energy: -121.313138 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -550.054951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.054951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.573989 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.288 local terms energy: -160.687130 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -47.267 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -526.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.755328 (E_RNA) where: Base-Base interactions energy: -373.116 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.469 local terms energy: -158.170766 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 5.336 (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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -518.767981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.767981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.317283 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -147.257 Base-Backbone interact. energy: -1.029 local terms energy: -153.378845 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -43.621 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: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -503.333545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.333545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.409678 (E_RNA) where: Base-Base interactions energy: -358.446 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.019 local terms energy: -150.944632 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -41.856 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: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -487.482152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.482152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.759529 (E_RNA) where: Base-Base interactions energy: -344.556 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.242 local terms energy: -147.961490 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -43.264 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: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -468.931860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.931860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.216158 (E_RNA) where: Base-Base interactions energy: -332.776 where: short stacking energy: -133.763 Base-Backbone interact. energy: -0.129 local terms energy: -140.310720 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -463.690955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.690955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.462399 (E_RNA) where: Base-Base interactions energy: -329.882 where: short stacking energy: -129.492 Base-Backbone interact. energy: -0.031 local terms energy: -140.549072 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 6.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -404.520648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.520648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.070627 (E_RNA) where: Base-Base interactions energy: -271.922 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.172 local terms energy: -133.976396 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.576 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -422.778905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.778905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.859374 (E_RNA) where: Base-Base interactions energy: -306.012 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.379 local terms energy: -121.468486 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -36.672 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: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -359.659347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.901266 (E_RNA) where: Base-Base interactions energy: -254.665 where: short stacking energy: -101.312 Base-Backbone interact. energy: -0.037 local terms energy: -107.199333 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 2.242 (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: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -543.404859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.404859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.068103 (E_RNA) where: Base-Base interactions energy: -379.068 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.464 local terms energy: -171.535302 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -510.057375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.057375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961034 (E_RNA) where: Base-Base interactions energy: -357.641 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.474 local terms energy: -158.845419 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -511.812569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.812569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090872 (E_RNA) where: Base-Base interactions energy: -353.186 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.457 local terms energy: -161.447785 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 3.278 (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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -494.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.292007 (E_RNA) where: Base-Base interactions energy: -332.775 where: short stacking energy: -155.762 Base-Backbone interact. energy: -1.491 local terms energy: -166.025750 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -44.127 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: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -483.760114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.760114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856281 (E_RNA) where: Base-Base interactions energy: -339.356 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.269 local terms energy: -152.231276 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -44.962 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: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -491.918909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.918909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.217672 (E_RNA) where: Base-Base interactions energy: -340.112 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.172 local terms energy: -157.933389 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.449 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: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -471.433841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.433841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.575506 (E_RNA) where: Base-Base interactions energy: -326.690 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.097 local terms energy: -148.789286 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -439.737605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.737605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.909991 (E_RNA) where: Base-Base interactions energy: -317.669 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.915 local terms energy: -126.326666 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -35.435 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: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -387.866117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.866117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.736032 (E_RNA) where: Base-Base interactions energy: -264.600 where: short stacking energy: -106.449 Base-Backbone interact. energy: -0.213 local terms energy: -124.923527 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -26.447 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: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -332.946770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.946770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.076505 (E_RNA) where: Base-Base interactions energy: -219.911 where: short stacking energy: -91.995 Base-Backbone interact. energy: 2.514 local terms energy: -121.679065 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -17.932 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: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -535.775013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.775013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.672802 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.222 local terms energy: -171.232207 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -45.642 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: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -533.278306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.278306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.555371 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.156 local terms energy: -149.177688 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -44.564 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: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -521.897567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.897567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.861057 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.226 local terms energy: -160.586492 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -45.301 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: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -492.428438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.428438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547843 (E_RNA) where: Base-Base interactions energy: -333.513 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.504 local terms energy: -166.530728 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -46.630 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: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -472.468057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.468057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.380458 (E_RNA) where: Base-Base interactions energy: -324.342 where: short stacking energy: -142.351 Base-Backbone interact. energy: -1.519 local terms energy: -152.519314 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -41.886 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -472.922121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.922121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.607361 (E_RNA) where: Base-Base interactions energy: -343.085 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.233 local terms energy: -134.289155 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -37.478 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: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -455.985061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.985061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.728464 (E_RNA) where: Base-Base interactions energy: -314.262 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.021 local terms energy: -146.445141 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -436.858683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.858683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.231536 (E_RNA) where: Base-Base interactions energy: -298.767 where: short stacking energy: -120.662 Base-Backbone interact. energy: -0.829 local terms energy: -143.635350 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.106 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: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -401.567513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.567513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.410831 (E_RNA) where: Base-Base interactions energy: -288.260 where: short stacking energy: -118.557 Base-Backbone interact. energy: -0.200 local terms energy: -113.950929 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -346.463245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.463245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.511150 (E_RNA) where: Base-Base interactions energy: -258.365 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.543 local terms energy: -94.602431 where: bonds (distance) C4'-P energy: -4.412 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -31.568 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: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -537.436657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.436657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.616820 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.495 local terms energy: -147.462700 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -45.172 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: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -524.852064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.852064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116245 (E_RNA) where: Base-Base interactions energy: -367.008 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.017 local terms energy: -165.090899 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -47.198 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: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -522.068887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.068887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.259804 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.519 local terms energy: -150.899399 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -499.761197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.761197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.582909 (E_RNA) where: Base-Base interactions energy: -350.662 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.474 local terms energy: -156.446882 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -490.399717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.399717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.425621 (E_RNA) where: Base-Base interactions energy: -342.720 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.040 local terms energy: -155.665789 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -42.158 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -483.014906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.014906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.531960 (E_RNA) where: Base-Base interactions energy: -336.150 where: short stacking energy: -137.617 Base-Backbone interact. energy: -0.011 local terms energy: -153.371847 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -43.627 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: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -455.501710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.501710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826422 (E_RNA) where: Base-Base interactions energy: -325.383 where: short stacking energy: -136.863 Base-Backbone interact. energy: -0.051 local terms energy: -136.392359 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -45.016 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: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -400.816358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.816358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.017387 (E_RNA) where: Base-Base interactions energy: -277.813 where: short stacking energy: -117.237 Base-Backbone interact. energy: 1.540 local terms energy: -126.744653 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -32.674 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: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -424.529275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.529275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.381311 (E_RNA) where: Base-Base interactions energy: -306.468 where: short stacking energy: -130.378 Base-Backbone interact. energy: -1.230 local terms energy: -122.683453 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -29.234 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: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -359.538459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.538459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.086138 (E_RNA) where: Base-Base interactions energy: -246.011 where: short stacking energy: -103.642 Base-Backbone interact. energy: -0.121 local terms energy: -116.954179 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 23094182 moves confirmed later: 25256545 all moves confirmed: 48350727 percent of confirmed moves: 6.043841 current total energy: -517.330207 recalc. total energy: -517.330207 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22825623 moves confirmed later: 24874632 all moves confirmed: 47700255 percent of confirmed moves: 5.962532 current total energy: -475.839812 recalc. total energy: -475.839812 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 25287871 moves confirmed later: 27909656 all moves confirmed: 53197527 percent of confirmed moves: 6.649691 current total energy: -463.836823 recalc. total energy: -463.836823 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 22959580 moves confirmed later: 25111524 all moves confirmed: 48071104 percent of confirmed moves: 6.008888 current total energy: -441.373680 recalc. total energy: -441.373680 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24147907 moves confirmed later: 26558911 all moves confirmed: 50706818 percent of confirmed moves: 6.338352 current total energy: -476.047735 recalc. total energy: -476.047735 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 21560629 moves confirmed later: 23379251 all moves confirmed: 44939880 percent of confirmed moves: 5.617485 current total energy: -422.499772 recalc. total energy: -422.499772 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 24522522 moves confirmed later: 26964929 all moves confirmed: 51487451 percent of confirmed moves: 6.435931 current total energy: -338.715518 recalc. total energy: -338.715518 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 22920306 moves confirmed later: 25054320 all moves confirmed: 47974626 percent of confirmed moves: 5.996828 current total energy: -364.957306 recalc. total energy: -364.957306 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 23126312 moves confirmed later: 25308021 all moves confirmed: 48434333 percent of confirmed moves: 6.054292 current total energy: -330.930834 recalc. total energy: -330.930834 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 24887694 moves confirmed later: 27461171 all moves confirmed: 52348865 percent of confirmed moves: 6.543608 current total energy: -224.922568 recalc. total energy: -224.922568 out arg RESULTS//1/VK_QT45-58c48a64_01 Time of doing 8000000 iterations: 7905.188 seconds